2-(4-Chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile
TL;DR: 2-(4-Chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile (CAS 99903-57-8) is a chemical compound with molecular formula C11H6ClF6N and molecular weight 301.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile
Also Known As: 2-(4-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile, Benzeneacetonitrile, 4-chloro-.alpha.-[2,2,2-trifluoro-1-(trifluoromethyl)ethyl]-
| Molecular Formula | C11H6ClF6N |
|---|---|
| Molecular Weight | 301.01 g/mol |
| LogP | 4.7 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 2 |
| Exact Mass | 301.0093 |
| Heavy Atoms | 19 |
| Complexity | 332.0 |
Chemical Identifiers
| CAS Number | 99903-57-8 |
|---|---|
| SMILES | C1=CC(=CC=C1C(C#N)C(C(F)(F)F)C(F)(F)F)Cl |
| InChIKey | SKACAZKYCFBHSO-UHFFFAOYSA-N |
Product Overview
2-(4-Chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile (CAS 99903-57-8), with molecular formula C11H6ClF6N and molecular weight 301.01 g/mol. IUPAC: 2-(4-chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile.
Chemical Property Profile of 2-(4-Chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile
Property Insights of 2-(4-Chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile
The XLogP value of 4.7 indicates that 2-(4-Chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 23.8 Ų, 2-(4-Chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(4-Chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile 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 2-(4-Chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile?
The CAS number of 2-(4-Chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile is 99903-57-8.
What is the molecular formula of 2-(4-Chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile?
The molecular formula of 2-(4-Chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile is C11H6ClF6N.
What is the molecular weight of 2-(4-Chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile?
The molecular weight of 2-(4-Chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile is 301.01 g/mol.
Where can I buy 2-(4-Chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile?
You can request a quote for 2-(4-Chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(4-Chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(4-Chlorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.