Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)-, methyl ester
TL;DR: Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)-, methyl ester (CAS 76338-71-1) is a chemical compound with molecular formula C13H15ClF3NO2 and molecular weight 309.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
Also Known As: Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)-, methyl ester, METHYL (2S)-2-[[2-CHLORO-4-(TRIFLUOROMETHYL)PHENYL]AMINO]-3-METHYL-BUTANOATE, methyl N-[2-chloro-4-(trifluoromethyl)phenyl]-L-valinate, methyl (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
| Molecular Formula | C13H15ClF3NO2 |
|---|---|
| Molecular Weight | 309.07 g/mol |
| LogP | 4.7 |
| Topological Polar Surface Area | 38.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 309.07434 |
| Heavy Atoms | 20 |
| Complexity | 336.0 |
Chemical Identifiers
| CAS Number | 76338-71-1 |
|---|---|
| SMILES | CC(C)[C@@H](C(=O)OC)NC1=C(C=C(C=C1)C(F)(F)F)Cl |
| InChIKey | BITJWWCKVCSAIQ-NSHDSACASA-N |
Product Overview
Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)-, methyl ester (CAS 76338-71-1), with molecular formula C13H15ClF3NO2 and molecular weight 309.07 g/mol. IUPAC: methyl (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.
Chemical Property Profile of Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)-, methyl ester
Property Insights of Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)-, methyl ester
The XLogP value of 4.7 indicates that Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)-, methyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 38.3 Ų, Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)-, methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)-, methyl ester has 1 hydrogen bond donor(s) and 6 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 Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)-, methyl ester?
The CAS number of Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)-, methyl ester is 76338-71-1.
What is the molecular formula of Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)-, methyl ester?
The molecular formula of Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)-, methyl ester is C13H15ClF3NO2.
What is the molecular weight of Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)-, methyl ester?
The molecular weight of Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)-, methyl ester is 309.07 g/mol.
Where can I buy Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)-, methyl ester?
You can request a quote for Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)-, methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)-, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.