HEXAFLUOROPROPENE
General Information
| Mainterm | HEXAFLUOROPROPENE |
| CAS Reg.No.(or other ID) | 116-15-4 |
| Regnum |
177.2600 177.1350 177.1550 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8302 |
| IUPAC Name | 1,1,2,3,3,3-hexafluoroprop-1-ene |
| InChI | InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9 |
| InChI Key | HCDGVLDPFQMKDK-UHFFFAOYSA-N |
| Canonical SMILES | C(=C(F)F)(C(F)(F)F)F |
| Molecular Formula | C3F6 |
| Wikipedia | hexafluoropropylene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.023 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 0 |
| Complexity | 126.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q B A A c A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A C Q A A A A A A C A A A A B A A A A A A A A C A A A B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 149.99 |
| Exact Mass | 149.99 |
| XLogP3 | None |
| XLogP3-AA | 1.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9809 |
| Human Intestinal Absorption | HIA+ | 0.9970 |
| Caco-2 Permeability | Caco2+ | 0.6166 |
| P-glycoprotein Substrate | Non-substrate | 0.8632 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9183 |
| Non-inhibitor | 0.9455 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9222 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5355 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8662 |
| CYP450 2D6 Substrate | Non-substrate | 0.7819 |
| CYP450 3A4 Substrate | Non-substrate | 0.7127 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6580 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8100 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9392 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7639 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8593 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7908 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9631 |
| Non-inhibitor | 0.9239 | |
| AMES Toxicity | Non AMES toxic | 0.9599 |
| Carcinogens | Carcinogens | 0.6570 |
| Fish Toxicity | High FHMT | 0.8270 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9966 |
| Honey Bee Toxicity | High HBT | 0.9073 |
| Biodegradation | Not ready biodegradable | 0.9609 |
| Acute Oral Toxicity | III | 0.7512 |
| Carcinogenicity (Three-class) | Non-required | 0.4827 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7476 | LogS |
| Caco-2 Permeability | 1.5150 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3535 | LD50, mol/kg |
| Fish Toxicity | 0.8545 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.6813 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organohalogen compounds |
| Class | Vinyl halides |
| Subclass | Vinyl fluorides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Vinyl fluorides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fluoroalkene - Haloalkene - Vinyl fluoride - Hydrocarbon derivative - Organofluoride - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as vinyl fluorides. These are vinyl halides in which a fluorine atom is bonded to an sp2-hybridised carbon atom. |
From ClassyFire