4,4,4-Trifluorobutanenitrile
TL;DR: 4,4,4-Trifluorobutanenitrile (CAS 690-95-9) is a chemical compound with molecular formula C4H4F3N and molecular weight 123.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,4,4-trifluorobutanenitrile
Also Known As: 4,4,4-Trifluorobutyronitrile, 4,4,4-Trifluorobutanenitrile, tri-fluorobutyronitrile, Butanenitrile,4,4,4-trifluoro-, 4,4,4-trifluoro-butyronitrile
| Molecular Formula | C4H4F3N |
|---|---|
| Molecular Weight | 123.03 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 23.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 123.02959 |
| Heavy Atoms | 8 |
| Complexity | 106.0 |
Chemical Identifiers
| CAS Number | 690-95-9 |
|---|---|
| SMILES | C(CC(F)(F)F)C#N |
| InChIKey | LDONGICLORXRIB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4,4,4-Trifluorobutanenitrile (CAS 690-95-9), with molecular formula C4H4F3N and molecular weight 123.03 g/mol. IUPAC: 4,4,4-trifluorobutanenitrile.
Chemical Property Profile of 4,4,4-Trifluorobutanenitrile
Property Insights of 4,4,4-Trifluorobutanenitrile
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4,4,4-Trifluorobutanenitrile. With a topological polar surface area (TPSA) of 23.8 Ų, 4,4,4-Trifluorobutanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4,4,4-Trifluorobutanenitrile has 0 hydrogen bond donor(s) and 4 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 4,4,4-Trifluorobutanenitrile?
The CAS number of 4,4,4-Trifluorobutanenitrile is 690-95-9.
What is the molecular formula of 4,4,4-Trifluorobutanenitrile?
The molecular formula of 4,4,4-Trifluorobutanenitrile is C4H4F3N.
What is the molecular weight of 4,4,4-Trifluorobutanenitrile?
The molecular weight of 4,4,4-Trifluorobutanenitrile is 123.03 g/mol.
Where can I buy 4,4,4-Trifluorobutanenitrile?
You can request a quote for 4,4,4-Trifluorobutanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,4,4-Trifluorobutanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 4,4,4-Trifluorobutanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.