1,1-DIFLUOROETHANE
General Information
| Mainterm | 1,1-DIFLUOROETHANE |
| CAS Reg.No.(or other ID) | 75-37-6 |
| Regnum |
178.3010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6368 |
| IUPAC Name | 1,1-difluoroethane |
| InChI | InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3 |
| InChI Key | NPNPZTNLOVBDOC-UHFFFAOYSA-N |
| Canonical SMILES | CC(F)F |
| Molecular Formula | C2H4F2 |
| Wikipedia | 1,1-difluoroethane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 66.051 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 11.5 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A A Y A A A A A A A A A A A A A A A A A A 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 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 A A A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 66.028 |
| Exact Mass | 66.028 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 4 |
| 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+ | 0.9885 |
| Human Intestinal Absorption | HIA+ | 0.9963 |
| Caco-2 Permeability | Caco2+ | 0.7089 |
| P-glycoprotein Substrate | Non-substrate | 0.8581 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9537 |
| Non-inhibitor | 0.9741 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9218 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4993 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8066 |
| CYP450 2D6 Substrate | Non-substrate | 0.7033 |
| CYP450 3A4 Substrate | Non-substrate | 0.7588 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7156 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9049 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9600 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9108 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9628 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9266 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9773 |
| Non-inhibitor | 0.9314 | |
| AMES Toxicity | Non AMES toxic | 0.7437 |
| Carcinogens | Carcinogens | 0.7486 |
| Fish Toxicity | High FHMT | 0.5593 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7687 |
| Honey Bee Toxicity | High HBT | 0.8180 |
| Biodegradation | Not ready biodegradable | 0.9368 |
| Acute Oral Toxicity | III | 0.9030 |
| Carcinogenicity (Three-class) | Non-required | 0.6226 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5929 | LogS |
| Caco-2 Permeability | 1.4947 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0167 | LD50, mol/kg |
| Fish Toxicity | 1.9047 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1886 | 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