4-Trifluoromethylbenzoic acid, 4-tridecyl ester
TL;DR: 4-Trifluoromethylbenzoic acid, 4-tridecyl ester (CAS 959043-41-5) is a chemical compound with molecular formula C21H31F3O2 and molecular weight 372.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tridecan-4-yl 4-(trifluoromethyl)benzoate
Also Known As: tridecan-4-yl 4-(trifluoromethyl)benzoate, 4-Trifluoromethylbenzoic acid, 4-tridecyl ester, 1-Propyldecyl 4-(trifluoromethyl)benzoate #, 4-Tridecyl Ester 4-Trifluoromethylbenzoic Acid
| Molecular Formula | C21H31F3O2 |
|---|---|
| Molecular Weight | 372.23 g/mol |
| LogP | 8.5 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 13 |
| Exact Mass | 372.2276 |
| Heavy Atoms | 26 |
| Complexity | 374.0 |
Chemical Identifiers
| CAS Number | 959043-41-5 |
|---|---|
| SMILES | CCCCCCCCCC(CCC)OC(=O)C1=CC=C(C=C1)C(F)(F)F |
| InChIKey | IFPVFJNYTRPOFB-UHFFFAOYSA-N |
Product Overview
4-Trifluoromethylbenzoic acid, 4-tridecyl ester (CAS 959043-41-5), with molecular formula C21H31F3O2 and molecular weight 372.23 g/mol. IUPAC: tridecan-4-yl 4-(trifluoromethyl)benzoate.
Chemical Property Profile of 4-Trifluoromethylbenzoic acid, 4-tridecyl ester
Property Insights of 4-Trifluoromethylbenzoic acid, 4-tridecyl ester
The XLogP value of 8.5 indicates that 4-Trifluoromethylbenzoic acid, 4-tridecyl 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-Trifluoromethylbenzoic acid, 4-tridecyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Trifluoromethylbenzoic acid, 4-tridecyl ester has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-Trifluoromethylbenzoic acid, 4-tridecyl ester?
The CAS number of 4-Trifluoromethylbenzoic acid, 4-tridecyl ester is 959043-41-5.
What is the molecular formula of 4-Trifluoromethylbenzoic acid, 4-tridecyl ester?
The molecular formula of 4-Trifluoromethylbenzoic acid, 4-tridecyl ester is C21H31F3O2.
What is the molecular weight of 4-Trifluoromethylbenzoic acid, 4-tridecyl ester?
The molecular weight of 4-Trifluoromethylbenzoic acid, 4-tridecyl ester is 372.23 g/mol.
Where can I buy 4-Trifluoromethylbenzoic acid, 4-tridecyl ester?
You can request a quote for 4-Trifluoromethylbenzoic acid, 4-tridecyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Trifluoromethylbenzoic acid, 4-tridecyl ester?
Yes, KEHONG BIO provides custom synthesis services for 4-Trifluoromethylbenzoic acid, 4-tridecyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.