3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile
TL;DR: 3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile (CAS 395060-13-6) is a chemical compound with molecular formula C11H6F3NO and molecular weight 225.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]benzonitrile
Also Known As: 3-(4,4,4-trifluoro-3-oxo-1-butenyl)benzonitrile, J1.752.456I, J1.796.266C, 3-Buten-2-one,111-triF-4(3-cyanophenyl)-, Benzonitrile, 3-[(1E)-4,4,4-trifluoro-3-oxo-1-butenyl]-
| Molecular Formula | C11H6F3NO |
|---|---|
| Molecular Weight | 225.04 g/mol |
| LogP | 2.70288 |
| Topological Polar Surface Area | 40.86 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 225.04015 |
| Heavy Atoms | 16 |
| Complexity | 468.8534 |
Chemical Identifiers
| CAS Number | 395060-13-6 |
|---|---|
| SMILES | C1=CC(=CC(=C1)C#N)/C=C/C(=O)C(F)(F)F |
Product Overview
3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile (CAS 395060-13-6), with molecular formula C11H6F3NO and molecular weight 225.04 g/mol. IUPAC: 3-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]benzonitrile.
Chemical Property Profile of 3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile
Property Insights of 3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile
The XLogP value of 2.70288 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile. With a topological polar surface area (TPSA) of 40.86 Ų, 3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile has 0 hydrogen bond donor(s) and 2 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-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile?
The CAS number of 3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile is 395060-13-6.
What is the molecular formula of 3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile?
The molecular formula of 3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile is C11H6F3NO.
What is the molecular weight of 3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile?
The molecular weight of 3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile is 225.04 g/mol.
Where can I buy 3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile?
You can request a quote for 3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(4,4,4-Trifluoro-3-oxo-1-butenyl)benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.