VINYL FLUORIDE
General Information
| Mainterm | VINYL FLUORIDE |
| CAS Reg.No.(or other ID) | 75-02-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6339 |
| IUPAC Name | fluoroethene |
| InChI | InChI=1S/C2H3F/c1-2-3/h2H,1H2 |
| InChI Key | XUCNUKMRBVNAPB-UHFFFAOYSA-N |
| Canonical SMILES | C=CF |
| Molecular Formula | C2H3F |
| Wikipedia | vinyl fluoride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 46.044 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 10.3 |
| CACTVS Substructure Key Fingerprint | A A A D c Q B A A Q 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 G Q A A A A A A A A C A A A A A A A A A A A C A A A A C A A A A A A A A A A A I 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 | 46.022 |
| Exact Mass | 46.022 |
| XLogP3 | None |
| XLogP3-AA | 1.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 3 |
| 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+ | 0.9815 |
| Human Intestinal Absorption | HIA+ | 0.9943 |
| Caco-2 Permeability | Caco2+ | 0.7426 |
| P-glycoprotein Substrate | Non-substrate | 0.8756 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9225 |
| Non-inhibitor | 0.9693 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9153 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4803 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8488 |
| CYP450 2D6 Substrate | Non-substrate | 0.8064 |
| CYP450 3A4 Substrate | Non-substrate | 0.7766 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7426 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8819 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9559 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8610 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9282 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8656 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9626 |
| Non-inhibitor | 0.9662 | |
| AMES Toxicity | AMES toxic | 0.5772 |
| Carcinogens | Carcinogens | 0.7705 |
| Fish Toxicity | High FHMT | 0.9073 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9118 |
| Honey Bee Toxicity | High HBT | 0.8563 |
| Biodegradation | Not ready biodegradable | 0.9504 |
| Acute Oral Toxicity | II | 0.4353 |
| Carcinogenicity (Three-class) | Warning | 0.5223 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0575 | LogS |
| Caco-2 Permeability | 1.6787 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6199 | LD50, mol/kg |
| Fish Toxicity | -0.1753 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7361 | 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 - Hydrofluorocarbon - Hydrocarbon derivative - Organofluoride - 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