3-(Trifluoromethyl)benzonitrile
TL;DR: 3-(Trifluoromethyl)benzonitrile (CAS 368-77-4) is a chemical compound with molecular formula C8H4F3N and molecular weight 171.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(trifluoromethyl)benzonitrile
Also Known As: 3-(Trifluoromethyl)benzonitrile, 3-Cyanobenzotrifluoride, ncr cxfff, 3-Trifluoromethylbenzonitrile, 3- benzonitrile
| Molecular Formula | C8H4F3N |
|---|---|
| Molecular Weight | 171.03 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 171.02959 |
| Heavy Atoms | 12 |
| Complexity | 200.0 |
Chemical Identifiers
| CAS Number | 368-77-4 |
|---|---|
| SMILES | C1=CC(=CC(=C1)C(F)(F)F)C#N |
| InChIKey | OGOBINRVCUWLGN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(Trifluoromethyl)benzonitrile (CAS 368-77-4), with molecular formula C8H4F3N and molecular weight 171.03 g/mol. IUPAC: 3-(trifluoromethyl)benzonitrile.
Chemical Property Profile of 3-(Trifluoromethyl)benzonitrile
Property Insights of 3-(Trifluoromethyl)benzonitrile
The XLogP value of 3.0 indicates that 3-(Trifluoromethyl)benzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.8 Ų, 3-(Trifluoromethyl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Trifluoromethyl)benzonitrile has 0 hydrogen bond donor(s) and 4 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-(Trifluoromethyl)benzonitrile?
The CAS number of 3-(Trifluoromethyl)benzonitrile is 368-77-4.
What is the molecular formula of 3-(Trifluoromethyl)benzonitrile?
The molecular formula of 3-(Trifluoromethyl)benzonitrile is C8H4F3N.
What is the molecular weight of 3-(Trifluoromethyl)benzonitrile?
The molecular weight of 3-(Trifluoromethyl)benzonitrile is 171.03 g/mol.
Where can I buy 3-(Trifluoromethyl)benzonitrile?
You can request a quote for 3-(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-(Trifluoromethyl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(Trifluoromethyl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.