perfluoroethyl vinyl ether
General Information
| Mainterm | perfluoroethyl vinyl ether |
| CAS Reg.No.(or other ID) | 10493-43-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 82672 |
| IUPAC Name | 1,1,1,2,2-pentafluoro-2-(1,2,2-trifluoroethenoxy)ethane |
| InChI | InChI=1S/C4F8O/c5-1(6)2(7)13-4(11,12)3(8,9)10 |
| InChI Key | GWTYBAOENKSFAY-UHFFFAOYSA-N |
| Canonical SMILES | C(=C(F)F)(OC(C(F)(F)F)(F)F)F |
| Molecular Formula | C4F8O |
| Wikipedia | perfluoroethyl vinyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 216.03 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 2 |
| Complexity | 211.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q B g I 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 w A A A A A A A A A A g B A A A A A A B A C A A A A A A A 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 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 | 9.2 |
| Monoisotopic Mass | 215.982 |
| Exact Mass | 215.982 |
| XLogP3 | None |
| XLogP3-AA | 3.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9862 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5978 |
| P-glycoprotein Substrate | Non-substrate | 0.8551 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8843 |
| Non-inhibitor | 0.9099 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9289 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6381 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8689 |
| CYP450 2D6 Substrate | Non-substrate | 0.9405 |
| CYP450 3A4 Substrate | Non-substrate | 0.7091 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6270 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7837 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9303 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6313 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8648 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7413 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9502 |
| Non-inhibitor | 0.9139 | |
| AMES Toxicity | Non AMES toxic | 0.8094 |
| Carcinogens | Carcinogens | 0.6848 |
| Fish Toxicity | High FHMT | 0.8555 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9905 |
| Honey Bee Toxicity | High HBT | 0.9296 |
| Biodegradation | Not ready biodegradable | 0.9654 |
| Acute Oral Toxicity | III | 0.6963 |
| Carcinogenicity (Three-class) | Non-required | 0.4563 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3541 | LogS |
| Caco-2 Permeability | 1.3205 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1838 | LD50, mol/kg |
| Fish Toxicity | 0.7138 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9377 | 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 - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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