Benzenebutanenitrile, beta-oxo-alpha-(3-(trifluoromethyl)phenyl)-
TL;DR: Benzenebutanenitrile, beta-oxo-alpha-(3-(trifluoromethyl)phenyl)- (CAS 68084-26-4) is a chemical compound with molecular formula C17H12F3NO and molecular weight 303.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]butanenitrile
Also Known As: beta-oxo-alpha-[3- phenyl]benzenebutyronitrile, 3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]butanenitrile, 4-Phenyl-2-(alpha,alpha,alpha-trifluoro-m-tolyl)acetoacetonitrile, Benzenebutanenitrile, .beta.-oxo-.alpha.-[3-(trifluoromethyl)phenyl]-, (3-Trifluoromethylphenyl)-benzylcarbonyl-acetonitrile
| Molecular Formula | C17H12F3NO |
|---|---|
| Molecular Weight | 303.09 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 40.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 303.0871 |
| Heavy Atoms | 22 |
| Complexity | 431.0 |
Chemical Identifiers
| CAS Number | 68084-26-4 |
|---|---|
| SMILES | C1=CC=C(C=C1)CC(=O)C(C#N)C2=CC(=CC=C2)C(F)(F)F |
| InChIKey | RANMIORLMCIAPH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzenebutanenitrile, beta-oxo-alpha-(3-(trifluoromethyl)phenyl)- (CAS 68084-26-4), with molecular formula C17H12F3NO and molecular weight 303.09 g/mol. IUPAC: 3-oxo-4-phenyl-2-[3-(trifluoromethyl)phenyl]butanenitrile.
Chemical Property Profile of Benzenebutanenitrile, beta-oxo-alpha-(3-(trifluoromethyl)phenyl)-
Property Insights of Benzenebutanenitrile, beta-oxo-alpha-(3-(trifluoromethyl)phenyl)-
The XLogP value of 4.0 indicates that Benzenebutanenitrile, beta-oxo-alpha-(3-(trifluoromethyl)phenyl)- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 40.9 Ų, Benzenebutanenitrile, beta-oxo-alpha-(3-(trifluoromethyl)phenyl)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzenebutanenitrile, beta-oxo-alpha-(3-(trifluoromethyl)phenyl)- 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 Benzenebutanenitrile, beta-oxo-alpha-(3-(trifluoromethyl)phenyl)-?
The CAS number of Benzenebutanenitrile, beta-oxo-alpha-(3-(trifluoromethyl)phenyl)- is 68084-26-4.
What is the molecular formula of Benzenebutanenitrile, beta-oxo-alpha-(3-(trifluoromethyl)phenyl)-?
The molecular formula of Benzenebutanenitrile, beta-oxo-alpha-(3-(trifluoromethyl)phenyl)- is C17H12F3NO.
What is the molecular weight of Benzenebutanenitrile, beta-oxo-alpha-(3-(trifluoromethyl)phenyl)-?
The molecular weight of Benzenebutanenitrile, beta-oxo-alpha-(3-(trifluoromethyl)phenyl)- is 303.09 g/mol.
Where can I buy Benzenebutanenitrile, beta-oxo-alpha-(3-(trifluoromethyl)phenyl)-?
You can request a quote for Benzenebutanenitrile, beta-oxo-alpha-(3-(trifluoromethyl)phenyl)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzenebutanenitrile, beta-oxo-alpha-(3-(trifluoromethyl)phenyl)-?
Yes, KEHONG BIO provides custom synthesis services for Benzenebutanenitrile, beta-oxo-alpha-(3-(trifluoromethyl)phenyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.