Ethyl 2-cyano-2-fluoro-3-phenylpropanoate
TL;DR: Ethyl 2-cyano-2-fluoro-3-phenylpropanoate (CAS 18283-28-8) is a chemical compound with molecular formula C12H12FNO2 and molecular weight 221.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-cyano-2-fluoro-3-phenylpropanoate
Also Known As: NCIOpen2_004708, ethyl 2-cyano-2-fluoro-3-phenylpropanoate, Benzenepropanoic acid, a-cyano-a-fluoro-, ethyl ester, Benzenepropanoic acid, alpha-cyano-alpha-fluoro-, ethyl ester
| Molecular Formula | C12H12FNO2 |
|---|---|
| Molecular Weight | 221.09 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 221.0852 |
| Heavy Atoms | 16 |
| Complexity | 291.0 |
Chemical Identifiers
| CAS Number | 18283-28-8 |
|---|---|
| SMILES | CCOC(=O)C(CC1=CC=CC=C1)(C#N)F |
| InChIKey | PYAYGBFZBOXDIW-UHFFFAOYSA-N |
Product Overview
Ethyl 2-cyano-2-fluoro-3-phenylpropanoate (CAS 18283-28-8), with molecular formula C12H12FNO2 and molecular weight 221.09 g/mol. IUPAC: ethyl 2-cyano-2-fluoro-3-phenylpropanoate.
Chemical Property Profile of Ethyl 2-cyano-2-fluoro-3-phenylpropanoate
Property Insights of Ethyl 2-cyano-2-fluoro-3-phenylpropanoate
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-cyano-2-fluoro-3-phenylpropanoate. With a topological polar surface area (TPSA) of 50.1 Ų, Ethyl 2-cyano-2-fluoro-3-phenylpropanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 2-cyano-2-fluoro-3-phenylpropanoate 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 Ethyl 2-cyano-2-fluoro-3-phenylpropanoate?
The CAS number of Ethyl 2-cyano-2-fluoro-3-phenylpropanoate is 18283-28-8.
What is the molecular formula of Ethyl 2-cyano-2-fluoro-3-phenylpropanoate?
The molecular formula of Ethyl 2-cyano-2-fluoro-3-phenylpropanoate is C12H12FNO2.
What is the molecular weight of Ethyl 2-cyano-2-fluoro-3-phenylpropanoate?
The molecular weight of Ethyl 2-cyano-2-fluoro-3-phenylpropanoate is 221.09 g/mol.
Where can I buy Ethyl 2-cyano-2-fluoro-3-phenylpropanoate?
You can request a quote for Ethyl 2-cyano-2-fluoro-3-phenylpropanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-cyano-2-fluoro-3-phenylpropanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-cyano-2-fluoro-3-phenylpropanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.