1,1,1,2-Tetrafluoroethane
General Information
| Mainterm | 1,1,1,2-Tetrafluoroethane |
| CAS Reg.No.(or other ID) | 811-97-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 13129 |
| IUPAC Name | 1,1,1,2-tetrafluoroethane |
| InChI | InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2 |
| InChI Key | LVGUZGTVOIAKKC-UHFFFAOYSA-N |
| Canonical SMILES | C(C(F)(F)F)F |
| Molecular Formula | C2H2F4 |
| Wikipedia | norflurane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.032 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 35.3 |
| 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 G Q A A A A A A A A C 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 A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 102.009 |
| Exact Mass | 102.009 |
| XLogP3 | None |
| XLogP3-AA | 1.7 |
| 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+ | 0.9923 |
| Human Intestinal Absorption | HIA+ | 0.9949 |
| Caco-2 Permeability | Caco2+ | 0.6589 |
| P-glycoprotein Substrate | Non-substrate | 0.8801 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9470 |
| Non-inhibitor | 0.8522 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8824 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7449 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8676 |
| CYP450 2D6 Substrate | Non-substrate | 0.5310 |
| CYP450 3A4 Substrate | Non-substrate | 0.7389 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5826 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8255 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9493 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7205 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9271 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8612 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9686 |
| Non-inhibitor | 0.9002 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Carcinogens | 0.6982 |
| Fish Toxicity | High FHMT | 0.6190 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9974 |
| Honey Bee Toxicity | High HBT | 0.8713 |
| Biodegradation | Not ready biodegradable | 0.9633 |
| Acute Oral Toxicity | III | 0.5574 |
| Carcinogenicity (Three-class) | Non-required | 0.5007 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6726 | LogS |
| Caco-2 Permeability | 1.4680 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4973 | LD50, mol/kg |
| Fish Toxicity | 1.4947 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2502 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organohalogen compounds |
| Class | Organofluorides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organofluorides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Hydrofluorocarbon - Hydrocarbon derivative - Organofluoride - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organofluorides. These are compounds containing a chemical bond between a carbon atom and a fluorine atom. |
From ClassyFire