| Pubchem ID | 135304992 |
|---|---|
| CAS | 9001-23-4 |
| IUPAC name | 2-(3,3-difluoropyrrolidine-1-carbonyl)-5-fluorobenzonitrile |
| Synonyms | - |
| Categories | Solvent |
| SMILES | C1CN(CC1(F)F)C(=O)C2=C(C=C(C=C2)F)C#N |
| InCheykey | InChI=1S/C12H9F3N2O/c13-9-1-2-10(8(5-9)6-16)11(18)17-4-3-12(14,15)7-17/h1-2,5H,3-4,7H2 |
| Natural | nan |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 254.212 | 0 | 5 | 1 | 44.1 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Slightly Soluble | Binder | Medium | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Non-Irritant | Non-Irritant | Irritant | Non-Degradable |