3-(Trifluoromethoxy)benzonitrile
TL;DR: 3-(Trifluoromethoxy)benzonitrile (CAS 175204-06-5) is a chemical compound with molecular formula C8H4F3NO and molecular weight 187.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(trifluoromethoxy)benzonitrile
Also Known As: 3-(Trifluoromethoxy)benzonitrile, m-trifluoromethoxybenzonitrile, 3-Trifluoromethoxybenzonitrile, 3-trifluoromethoxy-benzonitrile, 3-(Tirfluoromethoxy)benzonitrile
| Molecular Formula | C8H4F3NO |
|---|---|
| Molecular Weight | 187.02 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 33.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 187.0245 |
| Heavy Atoms | 13 |
| Complexity | 217.0 |
Chemical Identifiers
| CAS Number | 175204-06-5 |
|---|---|
| SMILES | C1=CC(=CC(=C1)OC(F)(F)F)C#N |
| InChIKey | DCZAPXGEZYVQNX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(Trifluoromethoxy)benzonitrile (CAS 175204-06-5), with molecular formula C8H4F3NO and molecular weight 187.02 g/mol. IUPAC: 3-(trifluoromethoxy)benzonitrile.
Chemical Property Profile of 3-(Trifluoromethoxy)benzonitrile
Property Insights of 3-(Trifluoromethoxy)benzonitrile
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Trifluoromethoxy)benzonitrile. With a topological polar surface area (TPSA) of 33.0 Ų, 3-(Trifluoromethoxy)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Trifluoromethoxy)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-(Trifluoromethoxy)benzonitrile?
The CAS number of 3-(Trifluoromethoxy)benzonitrile is 175204-06-5.
What is the molecular formula of 3-(Trifluoromethoxy)benzonitrile?
The molecular formula of 3-(Trifluoromethoxy)benzonitrile is C8H4F3NO.
What is the molecular weight of 3-(Trifluoromethoxy)benzonitrile?
The molecular weight of 3-(Trifluoromethoxy)benzonitrile is 187.02 g/mol.
Where can I buy 3-(Trifluoromethoxy)benzonitrile?
You can request a quote for 3-(Trifluoromethoxy)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Trifluoromethoxy)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(Trifluoromethoxy)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.