3-(Dimethylamino)-2-(3-(trifluoromethyl)benzoyl)acrylonitrile
TL;DR: 3-(Dimethylamino)-2-(3-(trifluoromethyl)benzoyl)acrylonitrile (CAS 96232-39-2) is a chemical compound with molecular formula C13H11F3N2O and molecular weight 268.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-3-(dimethylamino)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
Also Known As: 3-(Dimethylamino)-2-(3-(trifluoromethyl)benzoyl)acrylonitrile, 6746AC, 2-[(Dimethylamino)methylene]-3-oxo-3-(3-trifluoromethylphenyl)propanenitrile, 3-(Dimethylamino)-2-(3-trifluoromethylbenzoyl)acrylonitrile, (E)-3-(dimethylamino)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
| Molecular Formula | C13H11F3N2O |
|---|---|
| Molecular Weight | 268.08 g/mol |
| LogP | 2.85718 |
| Topological Polar Surface Area | 44.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 268.08234 |
| Heavy Atoms | 19 |
| Complexity | 553.7421 |
Chemical Identifiers
| CAS Number | 96232-39-2 |
|---|---|
| SMILES | CN(C)/C=C(\C#N)/C(=O)C1=CC(=CC=C1)C(F)(F)F |
Product Overview
3-(Dimethylamino)-2-(3-(trifluoromethyl)benzoyl)acrylonitrile (CAS 96232-39-2), with molecular formula C13H11F3N2O and molecular weight 268.08 g/mol. IUPAC: (E)-3-(dimethylamino)-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile.
Chemical Property Profile of 3-(Dimethylamino)-2-(3-(trifluoromethyl)benzoyl)acrylonitrile
Property Insights of 3-(Dimethylamino)-2-(3-(trifluoromethyl)benzoyl)acrylonitrile
The XLogP value of 2.85718 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Dimethylamino)-2-(3-(trifluoromethyl)benzoyl)acrylonitrile. With a topological polar surface area (TPSA) of 44.1 Ų, 3-(Dimethylamino)-2-(3-(trifluoromethyl)benzoyl)acrylonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Dimethylamino)-2-(3-(trifluoromethyl)benzoyl)acrylonitrile has 0 hydrogen bond donor(s) and 3 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-(Dimethylamino)-2-(3-(trifluoromethyl)benzoyl)acrylonitrile?
The CAS number of 3-(Dimethylamino)-2-(3-(trifluoromethyl)benzoyl)acrylonitrile is 96232-39-2.
What is the molecular formula of 3-(Dimethylamino)-2-(3-(trifluoromethyl)benzoyl)acrylonitrile?
The molecular formula of 3-(Dimethylamino)-2-(3-(trifluoromethyl)benzoyl)acrylonitrile is C13H11F3N2O.
What is the molecular weight of 3-(Dimethylamino)-2-(3-(trifluoromethyl)benzoyl)acrylonitrile?
The molecular weight of 3-(Dimethylamino)-2-(3-(trifluoromethyl)benzoyl)acrylonitrile is 268.08 g/mol.
Where can I buy 3-(Dimethylamino)-2-(3-(trifluoromethyl)benzoyl)acrylonitrile?
You can request a quote for 3-(Dimethylamino)-2-(3-(trifluoromethyl)benzoyl)acrylonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Dimethylamino)-2-(3-(trifluoromethyl)benzoyl)acrylonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(Dimethylamino)-2-(3-(trifluoromethyl)benzoyl)acrylonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.