(3,5-Bis(trifluoromethyl)phenyl)acetonitrile
TL;DR: (3,5-Bis(trifluoromethyl)phenyl)acetonitrile (CAS 85068-32-2) is a chemical compound with molecular formula C10H5F6N and molecular weight 253.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[3,5-bis(trifluoromethyl)phenyl]acetonitrile
Also Known As: 3,5-Bis(trifluoromethyl)phenylacetonitrile, 2-(3,5-bis(trifluoromethyl)phenyl)acetonitrile, 2-[3,5-bis(trifluoromethyl)phenyl]acetonitrile, 3,5-Bis(trifluoromethyl)benzyl Cyanide, 3,5-di(trifluoromethyl)benzyl cyanide
| Molecular Formula | C10H5F6N |
|---|---|
| Molecular Weight | 253.03 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 1 |
| Exact Mass | 253.03262 |
| Heavy Atoms | 17 |
| Complexity | 287.0 |
Chemical Identifiers
| CAS Number | 85068-32-2 |
|---|---|
| SMILES | C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)CC#N |
| InChIKey | YXGWYBUKRTYHJM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
(3,5-Bis(trifluoromethyl)phenyl)acetonitrile (CAS 85068-32-2), with molecular formula C10H5F6N and molecular weight 253.03 g/mol. IUPAC: 2-[3,5-bis(trifluoromethyl)phenyl]acetonitrile.
Chemical Property Profile of (3,5-Bis(trifluoromethyl)phenyl)acetonitrile
Property Insights of (3,5-Bis(trifluoromethyl)phenyl)acetonitrile
The XLogP value of 3.3 indicates that (3,5-Bis(trifluoromethyl)phenyl)acetonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.8 Ų, (3,5-Bis(trifluoromethyl)phenyl)acetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (3,5-Bis(trifluoromethyl)phenyl)acetonitrile has 0 hydrogen bond donor(s) and 7 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 (3,5-Bis(trifluoromethyl)phenyl)acetonitrile?
The CAS number of (3,5-Bis(trifluoromethyl)phenyl)acetonitrile is 85068-32-2.
What is the molecular formula of (3,5-Bis(trifluoromethyl)phenyl)acetonitrile?
The molecular formula of (3,5-Bis(trifluoromethyl)phenyl)acetonitrile is C10H5F6N.
What is the molecular weight of (3,5-Bis(trifluoromethyl)phenyl)acetonitrile?
The molecular weight of (3,5-Bis(trifluoromethyl)phenyl)acetonitrile is 253.03 g/mol.
Where can I buy (3,5-Bis(trifluoromethyl)phenyl)acetonitrile?
You can request a quote for (3,5-Bis(trifluoromethyl)phenyl)acetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (3,5-Bis(trifluoromethyl)phenyl)acetonitrile?
Yes, KEHONG BIO provides custom synthesis services for (3,5-Bis(trifluoromethyl)phenyl)acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.