Propan-2-yl 4-(trifluoromethyl)benzoate
TL;DR: Propan-2-yl 4-(trifluoromethyl)benzoate (CAS 444993-17-3) is a chemical compound with molecular formula C11H11F3O2 and molecular weight 232.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 4-(trifluoromethyl)benzoate
Also Known As: Isopropyl 4-(trifluoromethyl)benzoate, propan-2-yl 4-(trifluoromethyl)benzoate, Benzoic acid, 4-(trifluoromethyl)-, 1-methylethyl ester, Isopropyl4-(trifluoromethyl)benzoate, 4-trifluoromethyl-benzoic acid isopropyl ester
| Molecular Formula | C11H11F3O2 |
|---|---|
| Molecular Weight | 232.07 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 232.07112 |
| Heavy Atoms | 16 |
| Complexity | 240.0 |
Chemical Identifiers
| CAS Number | 444993-17-3 |
|---|---|
| SMILES | CC(C)OC(=O)C1=CC=C(C=C1)C(F)(F)F |
| InChIKey | PLMAPFVXQQXASW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Propan-2-yl 4-(trifluoromethyl)benzoate (CAS 444993-17-3), with molecular formula C11H11F3O2 and molecular weight 232.07 g/mol. IUPAC: propan-2-yl 4-(trifluoromethyl)benzoate.
Chemical Property Profile of Propan-2-yl 4-(trifluoromethyl)benzoate
Property Insights of Propan-2-yl 4-(trifluoromethyl)benzoate
The XLogP value of 4.1 indicates that Propan-2-yl 4-(trifluoromethyl)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Propan-2-yl 4-(trifluoromethyl)benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Propan-2-yl 4-(trifluoromethyl)benzoate 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 Propan-2-yl 4-(trifluoromethyl)benzoate?
The CAS number of Propan-2-yl 4-(trifluoromethyl)benzoate is 444993-17-3.
What is the molecular formula of Propan-2-yl 4-(trifluoromethyl)benzoate?
The molecular formula of Propan-2-yl 4-(trifluoromethyl)benzoate is C11H11F3O2.
What is the molecular weight of Propan-2-yl 4-(trifluoromethyl)benzoate?
The molecular weight of Propan-2-yl 4-(trifluoromethyl)benzoate is 232.07 g/mol.
Where can I buy Propan-2-yl 4-(trifluoromethyl)benzoate?
You can request a quote for Propan-2-yl 4-(trifluoromethyl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Propan-2-yl 4-(trifluoromethyl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Propan-2-yl 4-(trifluoromethyl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.