3-(Trifluoromethyl)benzoylacetonitrile
TL;DR: 3-(Trifluoromethyl)benzoylacetonitrile (CAS 27328-86-5) is a chemical compound with molecular formula C10H6F3NO and molecular weight 213.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile
Also Known As: 3-Oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile, 3-(TRIFLUOROMETHYL)BENZOYLACETONITRILE, 3-oxo-3-(3-(trifluoromethyl)phenyl)propanenitrile, 3-Trifluoromethylbenzoylacetonitrile, 2-Cyano-3'-(trifluoromethyl)acetophenone
| Molecular Formula | C10H6F3NO |
|---|---|
| Molecular Weight | 213.04 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 40.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 213.04015 |
| Heavy Atoms | 15 |
| Complexity | 289.0 |
Chemical Identifiers
| CAS Number | 27328-86-5 |
|---|---|
| SMILES | C1=CC(=CC(=C1)C(F)(F)F)C(=O)CC#N |
| InChIKey | GEPORLBYZLQDOB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(Trifluoromethyl)benzoylacetonitrile (CAS 27328-86-5), with molecular formula C10H6F3NO and molecular weight 213.04 g/mol. IUPAC: 3-oxo-3-[3-(trifluoromethyl)phenyl]propanenitrile.
Chemical Property Profile of 3-(Trifluoromethyl)benzoylacetonitrile
Property Insights of 3-(Trifluoromethyl)benzoylacetonitrile
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Trifluoromethyl)benzoylacetonitrile. With a topological polar surface area (TPSA) of 40.9 Ų, 3-(Trifluoromethyl)benzoylacetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Trifluoromethyl)benzoylacetonitrile 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-(Trifluoromethyl)benzoylacetonitrile?
The CAS number of 3-(Trifluoromethyl)benzoylacetonitrile is 27328-86-5.
What is the molecular formula of 3-(Trifluoromethyl)benzoylacetonitrile?
The molecular formula of 3-(Trifluoromethyl)benzoylacetonitrile is C10H6F3NO.
What is the molecular weight of 3-(Trifluoromethyl)benzoylacetonitrile?
The molecular weight of 3-(Trifluoromethyl)benzoylacetonitrile is 213.04 g/mol.
Where can I buy 3-(Trifluoromethyl)benzoylacetonitrile?
You can request a quote for 3-(Trifluoromethyl)benzoylacetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Trifluoromethyl)benzoylacetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(Trifluoromethyl)benzoylacetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.