TETRAFLUOROETHENE
General Information
| Mainterm | TETRAFLUOROETHENE |
| CAS Reg.No.(or other ID) | 116-14-3 |
| Regnum |
177.2600 177.2400 177.1380 177.1550 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8301 |
| IUPAC Name | 1,1,2,2-tetrafluoroethene |
| InChI | InChI=1S/C2F4/c3-1(4)2(5)6 |
| InChI Key | BFKJFAAPBSQJPD-UHFFFAOYSA-N |
| Canonical SMILES | C(=C(F)F)(F)F |
| Molecular Formula | C2F4 |
| Wikipedia | tetrafluoroethylene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 100.016 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 55.6 |
| 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 A A A A A B 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 A A A A A A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 99.994 |
| Exact Mass | 99.994 |
| XLogP3 | None |
| XLogP3-AA | 1.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9740 |
| Human Intestinal Absorption | HIA+ | 0.9958 |
| Caco-2 Permeability | Caco2+ | 0.6810 |
| P-glycoprotein Substrate | Non-substrate | 0.8688 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9219 |
| Non-inhibitor | 0.9775 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9134 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4570 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8570 |
| CYP450 2D6 Substrate | Non-substrate | 0.8953 |
| CYP450 3A4 Substrate | Non-substrate | 0.7401 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6479 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8323 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9380 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8135 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8821 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7567 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9642 |
| Non-inhibitor | 0.9429 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Carcinogens | 0.7173 |
| Fish Toxicity | High FHMT | 0.7523 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9721 |
| Honey Bee Toxicity | High HBT | 0.8785 |
| Biodegradation | Not ready biodegradable | 0.9354 |
| Acute Oral Toxicity | III | 0.7661 |
| Carcinogenicity (Three-class) | Warning | 0.4992 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9165 | LogS |
| Caco-2 Permeability | 1.6203 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5712 | LD50, mol/kg |
| Fish Toxicity | 0.9724 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2088 | 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 - 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