3-Fluoro-5-(trifluoromethyl)benzonitrile
TL;DR: 3-Fluoro-5-(trifluoromethyl)benzonitrile (CAS 149794-31-0) is a chemical compound with molecular formula C8H3F4N and molecular weight 189.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-fluoro-5-(trifluoromethyl)benzonitrile
Also Known As: 3-Fluoro-5-(trifluoromethyl)benzonitrile, Not Available, 3-fluoro-5-trifluoromethylbenzonitrile, 3-Cyano-5-fluorobenzotrifluoride, 2,6-Dichloroacetophenone
| Molecular Formula | C8H3F4N |
|---|---|
| Molecular Weight | 189.02 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 0 |
| Exact Mass | 189.02016 |
| Heavy Atoms | 13 |
| Complexity | 226.0 |
Chemical Identifiers
| CAS Number | 149794-31-0 |
|---|---|
| SMILES | C1=C(C=C(C=C1C(F)(F)F)F)C#N |
| InChIKey | AYNUKEDZAYOEGG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Fluoro-5-(trifluoromethyl)benzonitrile (CAS 149794-31-0), with molecular formula C8H3F4N and molecular weight 189.02 g/mol. IUPAC: 3-fluoro-5-(trifluoromethyl)benzonitrile.
Chemical Property Profile of 3-Fluoro-5-(trifluoromethyl)benzonitrile
Property Insights of 3-Fluoro-5-(trifluoromethyl)benzonitrile
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Fluoro-5-(trifluoromethyl)benzonitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 3-Fluoro-5-(trifluoromethyl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Fluoro-5-(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
Frequently Asked Questions
What is the CAS number of 3-Fluoro-5-(trifluoromethyl)benzonitrile?
The CAS number of 3-Fluoro-5-(trifluoromethyl)benzonitrile is 149794-31-0.
What is the molecular formula of 3-Fluoro-5-(trifluoromethyl)benzonitrile?
The molecular formula of 3-Fluoro-5-(trifluoromethyl)benzonitrile is C8H3F4N.
What is the molecular weight of 3-Fluoro-5-(trifluoromethyl)benzonitrile?
The molecular weight of 3-Fluoro-5-(trifluoromethyl)benzonitrile is 189.02 g/mol.
Where can I buy 3-Fluoro-5-(trifluoromethyl)benzonitrile?
You can request a quote for 3-Fluoro-5-(trifluoromethyl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Fluoro-5-(trifluoromethyl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-Fluoro-5-(trifluoromethyl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.