2-Cyano-1,1,1-trifluoropropan-2-yl acetate
TL;DR: 2-Cyano-1,1,1-trifluoropropan-2-yl acetate (CAS 4588-51-6) is a chemical compound with molecular formula C6H6F3NO2 and molecular weight 181.03506 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(2-cyano-1,1,1-trifluoropropan-2-yl) acetate
Also Known As: 2-Methyl-oct-1-en, 3,3,3-Trifluoro-2-methyllactonitrile acetate, 2-cyano-1,1,1-trifluoropropan-2-yl acetate, (2-cyano-1,1,1-trifluoropropan-2-yl) acetate, 2-Methyl-3,3,3-trifluorolactonitrile acetate
Application Areas
Top 5 of 2 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C6H6F3NO2 |
| Molecular Weight | 181.03506 g/mol |
| XLogP | 1.2 |
| Topological Polar Surface Area (TPSA) | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 181.03506 Da |
| Heavy Atoms | 12 |
| Complexity | 239.0 |
| SMILES | CC(=O)OC(C)(C#N)C(F)(F)F |
| InChIKey | SYJSGYHJKLGFQT-UHFFFAOYSA-N |
Chemical Property Profile of 2-Cyano-1,1,1-trifluoropropan-2-yl acetate
Property Insights of 2-Cyano-1,1,1-trifluoropropan-2-yl acetate
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Cyano-1,1,1-trifluoropropan-2-yl acetate. With a topological polar surface area (TPSA) of 50.1 Ų, 2-Cyano-1,1,1-trifluoropropan-2-yl acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Cyano-1,1,1-trifluoropropan-2-yl acetate has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 2-Cyano-1,1,1-trifluoropropan-2-yl acetate?
The CAS number of 2-Cyano-1,1,1-trifluoropropan-2-yl acetate is 4588-51-6.
What is the molecular formula of 2-Cyano-1,1,1-trifluoropropan-2-yl acetate?
The molecular formula of 2-Cyano-1,1,1-trifluoropropan-2-yl acetate is C6H6F3NO2.
What is the molecular weight of 2-Cyano-1,1,1-trifluoropropan-2-yl acetate?
The molecular weight of 2-Cyano-1,1,1-trifluoropropan-2-yl acetate is 181.03506 g/mol.
Where can I buy 2-Cyano-1,1,1-trifluoropropan-2-yl acetate?
You can request a quote for 2-Cyano-1,1,1-trifluoropropan-2-yl acetate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2-Cyano-1,1,1-trifluoropropan-2-yl acetate?
Yes, CoreyChem provides custom synthesis services for 2-Cyano-1,1,1-trifluoropropan-2-yl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.