2-Fluoro-3-(trifluoromethyl)benzonitrile
TL;DR: 2-Fluoro-3-(trifluoromethyl)benzonitrile (CAS 112704-79-7) is a chemical compound with molecular formula C8H3F4N and molecular weight 189.02016 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-fluoro-3-(trifluoromethyl)benzonitrile
Also Known As: 2-Fluoro-3-(trifluoromethyl)benzonitrile, 2-fluoro-3-trifluoromethylbenzonitrile, 3-Cyano-2-fluorobenzotrifluoride, 4-Bromo-2-fluorobenzoic acid, Benzonitrile, 2-fluoro-3-(trifluoromethyl)-
Application Areas
Top 5 of 4 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C8H3F4N |
| Molecular Weight | 189.02016 g/mol |
| XLogP | 2.6 |
| Topological Polar Surface Area (TPSA) | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 0 |
| Exact Mass | 189.02016 Da |
| Heavy Atoms | 13 |
| Complexity | 226.0 |
| SMILES | C1=CC(=C(C(=C1)C(F)(F)F)F)C#N |
| InChIKey | NMWOWGXPPBIZNH-UHFFFAOYSA-N |
Chemical Property Profile of 2-Fluoro-3-(trifluoromethyl)benzonitrile
Property Insights of 2-Fluoro-3-(trifluoromethyl)benzonitrile
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Fluoro-3-(trifluoromethyl)benzonitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 2-Fluoro-3-(trifluoromethyl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Fluoro-3-(trifluoromethyl)benzonitrile has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 2-Fluoro-3-(trifluoromethyl)benzonitrile?
The CAS number of 2-Fluoro-3-(trifluoromethyl)benzonitrile is 112704-79-7.
What is the molecular formula of 2-Fluoro-3-(trifluoromethyl)benzonitrile?
The molecular formula of 2-Fluoro-3-(trifluoromethyl)benzonitrile is C8H3F4N.
What is the molecular weight of 2-Fluoro-3-(trifluoromethyl)benzonitrile?
The molecular weight of 2-Fluoro-3-(trifluoromethyl)benzonitrile is 189.02016 g/mol.
Where can I buy 2-Fluoro-3-(trifluoromethyl)benzonitrile?
You can request a quote for 2-Fluoro-3-(trifluoromethyl)benzonitrile directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2-Fluoro-3-(trifluoromethyl)benzonitrile?
Yes, CoreyChem provides custom synthesis services for 2-Fluoro-3-(trifluoromethyl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.