Fluopyram

Basic Info

Common NameFluopyram(F06281)
2D Structure
FRCD IDF06281
CAS Number658066-35-4
PubChem CID11158353
FormulaC16H11ClF6N2O
IUPAC Name

N-[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethyl]-2-(trifluoromethyl)benzamide

InChI Key

KVDJTXBXMWJJEF-UHFFFAOYSA-N

InChI

InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26)

Canonical SMILES

C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F

Synonyms
        
            Fluopyram
        
            658066-35-4
        
            UNII-F0VT7K5302
        
            CHEBI:83070
        
            F0VT7K5302
        
            N-[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethyl]-2-(trifluoromethyl)benzamide
        
            N-{2-(3-chloro-5-(trifluoromethyl)-2-pyridyl)ethyl}-alpha,alpha,alpha-trifluoro-o-toluamide
        
            N-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethyl}-2-(trifluoromethyl)benzamide
        
            Fluopyram [ISO]
        
            Luna
Classifies
                

                  
                    Pesticide
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassTrifluoromethylbenzenes
Intermediate Tree NodesNot available
Direct ParentTrifluoromethylbenzenes
Alternative Parents
Molecular FrameworkAromatic heteromonocyclic compounds
SubstituentsTrifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Benzoyl - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Alkyl fluoride - Organofluoride - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
DescriptionThis 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 NameProperty Value
Molecular Weight396.717
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Complexity484
Monoisotopic Mass396.046
Exact Mass396.046
XLogP4.5
Formal Charge0
Heavy Atom Count26
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9839
Human Intestinal AbsorptionHIA+0.9965
Caco-2 PermeabilityCaco2-0.5184
P-glycoprotein SubstrateNon-substrate0.6525
P-glycoprotein InhibitorInhibitor0.5000
Non-inhibitor0.8537
Renal Organic Cation TransporterNon-inhibitor0.5552
Distribution
Subcellular localizationMitochondria0.8312
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8111
CYP450 2D6 SubstrateNon-substrate0.7324
CYP450 3A4 SubstrateSubstrate0.5362
CYP450 1A2 InhibitorInhibitor0.8861
CYP450 2C9 InhibitorNon-inhibitor0.6103
CYP450 2D6 InhibitorNon-inhibitor0.5922
CYP450 2C19 InhibitorInhibitor0.8651
CYP450 3A4 InhibitorInhibitor0.6114
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7933
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9626
Inhibitor0.5984
AMES ToxicityNon AMES toxic0.7234
CarcinogensNon-carcinogens0.8835
Fish ToxicityLow FHMT0.7469
Tetrahymena Pyriformis ToxicityHigh TPT0.9807
Honey Bee ToxicityLow HBT0.8885
BiodegradationNot ready biodegradable0.9973
Acute Oral ToxicityIII0.5816
Carcinogenicity (Three-class)Non-required0.6857
Model Value Unit
Absorption
Aqueous solubility-3.3854LogS
Caco-2 Permeability1.2677LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.4656LD50, mol/kg
Fish Toxicity1.5931pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8809pIGC50, ug/L

MRLs

FoodProduct CodeCountryMRLsApplication DateNotes
Citrus fruits0110000European Union0.01*05/06/2018
Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,)0110010European Union0.01*05/06/2018
Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,)0110020European Union0.01*05/06/2018
Lemons (Buddha's hands/Buddha's fingers, Citrons,)0110030European Union0.01*05/06/2018
Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,)0110040European Union0.01*05/06/2018
Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,)0110050European Union0.01*05/06/2018
Others (2)0110990European Union0.01*05/06/2018
Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,)0120010European Union0.0505/06/2018
Brazil nuts0120020European Union0.0505/06/2018
Cashew nuts0120030European Union0.0505/06/2018
Chestnuts0120040European Union0.0505/06/2018
Coconuts (Areca nuts/betel nuts,)0120050European Union0.0405/06/2018
Hazelnuts/cobnuts (Acorns, Filberts,)0120060European Union0.0505/06/2018
Macadamias0120070European Union0.0505/06/2018
Pecans (Hickory nuts,)0120080European Union0.0505/06/2018
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 ...0120090European Union0.0505/06/2018
Pistachios0120100European Union0.0505/06/2018
Walnuts0120110European Union0.0505/06/2018
Others (2)0120990European Union0.0505/06/2018
Apples (Crab apples/wild apples, Tejocotes,)0130010European Union0.605/06/2018