间三氟甲基苯乙腈
TL;DR: 间三氟甲基苯乙腈 (CAS 2338-76-3) is a chemical compound with molecular formula C9H6F3N and molecular weight 185.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
间三氟甲基苯乙腈
2-[3-(trifluoromethyl)phenyl]acetonitrile
Also Known As: 3-(Trifluoromethyl)phenylacetonitrile, 3-trifluoromethylbenzylcyanide, 2-[3-(trifluoromethyl)phenyl]acetonitrile, nc1r cxfff, Benzeneacetonitrile, 3-(trifluoromethyl)-
| Molecular Formula | C9H6F3N |
|---|---|
| Molecular Weight | 185.05 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 185.04523 |
| Heavy Atoms | 13 |
| Complexity | 213.0 |
Chemical Identifiers
| CAS Number | 2338-76-3 |
|---|---|
| SMILES | C1=CC(=CC(=C1)C(F)(F)F)CC#N |
| InChIKey | JOIYKSLWXLFGGR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
间三氟甲基苯乙腈 (CAS 2338-76-3), with molecular formula C9H6F3N and molecular weight 185.05 g/mol. IUPAC: 2-[3-(trifluoromethyl)phenyl]acetonitrile.
Chemical Property Profile of 间三氟甲基苯乙腈
Property Insights of 间三氟甲基苯乙腈
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 间三氟甲基苯乙腈. With a topological polar surface area (TPSA) of 23.8 Ų, 间三氟甲基苯乙腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 间三氟甲基苯乙腈 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 间三氟甲基苯乙腈?
The CAS number of 间三氟甲基苯乙腈 is 2338-76-3.
What is the molecular formula of 间三氟甲基苯乙腈?
The molecular formula of 间三氟甲基苯乙腈 is C9H6F3N.
What is the molecular weight of 间三氟甲基苯乙腈?
The molecular weight of 间三氟甲基苯乙腈 is 185.05 g/mol.
Where can I buy 间三氟甲基苯乙腈?
You can request a quote for 间三氟甲基苯乙腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 间三氟甲基苯乙腈?
Yes, KEHONG BIO provides custom synthesis services for 间三氟甲基苯乙腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.