Flurtamone
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Basic Info
| Common Name | Flurtamone(F06096) |
| 2D Structure | |
| FRCD ID | F06096 |
| CAS Number | 96525-23-4 |
| PubChem CID | 91755 |
| Formula | C18H14F3NO2 |
| IUPAC Name | 5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3-one |
| InChI Key | NYRMIJKDBAQCHC-UHFFFAOYSA-N |
| InChI | InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3 |
| Canonical SMILES | CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F |
| Isomeric SMILES | CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F |
| Synonyms |
Benchmark
(+-)-5-(Methylamino)-2-phenyl-4-(3-(trifluoromethyl)phenyl)-3(2H)-furanone
Flurtamone
96525-23-4
Flurtamone [ISO:ANSI:BSI]
RE 40885
NYRMIJKDBAQCHC-UHFFFAOYSA-N
3(2H)-Furanone, 5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]-
3(2H)-Furanone, 5-(methylamino)-2-phenyl-4-(3-(trifluoromethyl)phenyl)-, (+-)-
5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Trifluoromethylbenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Trifluoromethylbenzenes |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Trifluoromethylbenzene - 3-furanone - Dihydrofuran - Vinylogous amide - Vinylogous ester - Ketene acetal or derivatives - Ketone - Cyclic ketone - Secondary aliphatic amine - Secondary amine - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl fluoride - Carbonyl group - Alkyl halide - Hydrocarbon derivative - Amine - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 333.31 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Complexity | 509 |
| Monoisotopic Mass | 333.098 |
| Exact Mass | 333.098 |
| XLogP | 4.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8807 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5476 |
| P-glycoprotein Substrate | Non-substrate | 0.7742 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6563 |
| Inhibitor | 0.5800 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8688 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5612 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6858 |
| CYP450 2D6 Substrate | Non-substrate | 0.7981 |
| CYP450 3A4 Substrate | Substrate | 0.5894 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5950 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5513 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8377 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6660 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7226 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8469 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9853 |
| Non-inhibitor | 0.7584 | |
| AMES Toxicity | AMES toxic | 0.5063 |
| Carcinogens | Non-carcinogens | 0.8248 |
| Fish Toxicity | High FHMT | 0.9784 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9973 |
| Honey Bee Toxicity | Low HBT | 0.5313 |
| Biodegradation | Not ready biodegradable | 0.9818 |
| Acute Oral Toxicity | II | 0.7266 |
| Carcinogenicity (Three-class) | Danger | 0.5289 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.2842 | LogS |
| Caco-2 Permeability | 1.5995 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7924 | LD50, mol/kg |
| Fish Toxicity | 0.6138 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7851 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Pine nut kernels (Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels from other species than Pinus pinea, Pine nut kernels ... | 0120090 | European Union | 0.01* | 19/01/2017 | |
| Plums (American plums, Beach plums, Cherry plums /myrabolans, Chickasaw plums, Chinese jujubes/red dates/Chinese dates, Damsons/ bullaces, Gages/greengages/Reine Claudes, Japanese plums, Klamath pl... | 0140040 | European Union | 0.01* | 19/01/2017 | |
| Blueberries (Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Aronia berries/chokeberries (black, purple and red), Bearberries, Bilberries/E... | 0154010 | European Union | 0.01* | 19/01/2017 | |
| Cherimoyas (Elephant apples, Ilamas, Mammey sapotes, Marmeladedos, Pulasans, Rambutans/hairy litchis, Sapodillas, Sweetsops/sugar apples, Wild sweetsops/custard apples,) | 0163060 | European Union | 0.01* | 19/01/2017 | |
| Horseradishes (Dandelion roots, Gentiana roots, East Indian galangal/aromatic ginger/sand galangal, Fingerroot, Galangal roots, Galangal roots, Galangal roots, Galangal roots, Ginger roots, Greater... | 0213040 | European Union | 0.01* | 19/01/2017 | |
| Brassica vegetables (excluding brassica roots and brassica baby leaf crops) | 0240000 | European Union | 0.01* | 19/01/2017 | |
| Chinese cabbages/pe-tsai (Chinese flat cabbages/tatsoi/tai goo choi, Indian mustards/mustard greens, Komatsuna/mustard spinaches, Mizuna (4), Pak-choi/paksoi, Turnip greens/turnip tops (5), Seakale,) | 0243010 | European Union | 0.01* | 19/01/2017 | |
| Basil and edible flowers (Apple mint, Asiatic pennywort, Bergamot mint/eau-de-Cologne mint, Corsican mint, Courgette (edible flowers), Gingermint, Greek bush basil, Hoary basil, Holy basil/tulsi, L... | 0256080 | European Union | 0.02* | 19/01/2017 | |
| Borage seeds (Corn gromwell seeds, Evening primrose seeds, Honesty seeds, Honesty seeds, Perilla seeds, Purple viper's bugloss seeds,) | 0401120 | European Union | 0.01* | 19/01/2017 | |
| Rose (Almond, Bee balm, Bitter orange/sour orange, Black locust, Cat’s foot, Chrysanthemum, Cinnamon, Clary sage, Cornflower, Cowslip/primrose, Daisy, Dyer’s broom, Elder, Field poppy, Great mullei... | 0631030 | European Union | 0.05* | 19/01/2017 | |
| (d) any other parts of the plant (Blond psyllium (seeds, husks), Chamomile (seeds), Cherries (sweet) (stems), China/Jesuit's bark (bark), China/Jesuit's bark (bark), Cocoa (husks), Condurango (bark... | 0639000 | European Union | 0.05* | 19/01/2017 | |
| Tarragon (Aztec sweet herb, Epazote/Mexican tea/wormseed, Hyssop, Lemongrass, Mexican oregano, Nettle, Other species of the genus Urtica, not elsewhere mentioned, Russian tarragon, Stevia,) | 0256100 | European Union | 0.02* | 19/01/2017 | |
| Laurel/bay leaves (Curry leaves, Kaffir lime leaves, Siamese cassia, Wild betel leaves, Pandan leaves,) | 0256090 | European Union | 0.02* | 19/01/2017 | |
| Beans (with pods) (Azuki beans, Black eyed peas/cowpeas, Broad beans/fava beans/horse beans/tic beans, Borlotti beans/cannelini beans/common beans/flageolets/French beans/slicing beans/snap beans, ... | 0260010 | European Union | 0.01* | 19/01/2017 | |
| Strawberry (Absinth/common wormwood, Agrimony, Alfalfa/lucerne, Aloe (leaf gel), Alpine ladies mantle, Bearberry, Bilberry/European blueberry/whortleberry, Birch, Bitter orange/sour orange, Blackbe... | 0632010 | European Union | 0.05* | 19/01/2017 | |
| FRUITS, FRESH or FROZEN; TREE NUTS | 0100000 | European Union | 0.01* | 19/01/2017 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 19/01/2017 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 19/01/2017 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.01* | 19/01/2017 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 19/01/2017 |