4-(Trifluoromethyl)benzoic acid butyl ester
TL;DR: 4-(Trifluoromethyl)benzoic acid butyl ester (CAS 359803-67-1) is a chemical compound with molecular formula C12H13F3O2 and molecular weight 246.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 4-(trifluoromethyl)benzoate
Also Known As: Butyl 4-(trifluoromethyl)benzoate, 4-(Trifluoromethyl)benzoic acid butyl ester, n-Butyl 4-(trifluoromethyl)benzoate, Butyl 4-(trifluoromethyl)benzoate #, 4-Trifluoromethylbenzoic acid, butyl ester
| Molecular Formula | C12H13F3O2 |
|---|---|
| Molecular Weight | 246.09 g/mol |
| LogP | 4.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 246.08676 |
| Heavy Atoms | 17 |
| Complexity | 243.0 |
Chemical Identifiers
| CAS Number | 359803-67-1 |
|---|---|
| SMILES | CCCCOC(=O)C1=CC=C(C=C1)C(F)(F)F |
| InChIKey | CCNUYJYIRZZKAG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(Trifluoromethyl)benzoic acid butyl ester (CAS 359803-67-1), with molecular formula C12H13F3O2 and molecular weight 246.09 g/mol. IUPAC: butyl 4-(trifluoromethyl)benzoate.
Chemical Property Profile of 4-(Trifluoromethyl)benzoic acid butyl ester
Property Insights of 4-(Trifluoromethyl)benzoic acid butyl ester
The XLogP value of 4.7 indicates that 4-(Trifluoromethyl)benzoic acid butyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 4-(Trifluoromethyl)benzoic acid butyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(Trifluoromethyl)benzoic acid butyl ester has 0 hydrogen bond donor(s) and 5 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-(Trifluoromethyl)benzoic acid butyl ester?
The CAS number of 4-(Trifluoromethyl)benzoic acid butyl ester is 359803-67-1.
What is the molecular formula of 4-(Trifluoromethyl)benzoic acid butyl ester?
The molecular formula of 4-(Trifluoromethyl)benzoic acid butyl ester is C12H13F3O2.
What is the molecular weight of 4-(Trifluoromethyl)benzoic acid butyl ester?
The molecular weight of 4-(Trifluoromethyl)benzoic acid butyl ester is 246.09 g/mol.
Where can I buy 4-(Trifluoromethyl)benzoic acid butyl ester?
You can request a quote for 4-(Trifluoromethyl)benzoic acid butyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Trifluoromethyl)benzoic acid butyl ester?
Yes, KEHONG BIO provides custom synthesis services for 4-(Trifluoromethyl)benzoic acid butyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.