3-trifluoromethyl-cyclohexanecarboxylic acid
TL;DR: 3-trifluoromethyl-cyclohexanecarboxylic acid (CAS 104907-91-7) is a chemical compound with molecular formula C22H20N4O3 and molecular weight 388.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 5-(2-ethyl-4-oxoquinazolin-3-yl)-1-phenylpyrazole-4-carboxylate
Also Known As: 3-trifluoromethyl-cyclohexanecarboxylic acid, Pyrazole-4-carboxylic acid, 5-(3,4-dihydro-2-ethyl-4-oxoquinazolin-3-yl)-1-phenyl-, ethyl ester, 5-(3,4-Dihydro-2-ethyl-4-oxoquinazolin-3-yl)-1-phenylpyrazole-4-carboxylic acid ethyl ester, ethyl 5-(2-ethyl-4-oxoquinazolin-3-yl)-1-phenylpyrazole-4-carboxylate, 1H-Pyrazole-4-carboxylicacid, 5-(2-ethyl-4-oxo-3(4H)-quinazolinyl)-1-phenyl-, ethyl ester
| Molecular Formula | C22H20N4O3 |
|---|---|
| Molecular Weight | 388.15 g/mol |
| LogP | 3.3105 |
| Topological Polar Surface Area | 79.01 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 388.15353 |
| Heavy Atoms | 29 |
| Complexity | 1242.1399 |
Chemical Identifiers
| CAS Number | 104907-91-7 |
|---|---|
| SMILES | CCC1=NC2=CC=CC=C2C(=O)N1C3=C(C=NN3C4=CC=CC=C4)C(=O)OCC |
Product Overview
3-trifluoromethyl-cyclohexanecarboxylic acid (CAS 104907-91-7), with molecular formula C22H20N4O3 and molecular weight 388.15 g/mol. IUPAC: ethyl 5-(2-ethyl-4-oxoquinazolin-3-yl)-1-phenylpyrazole-4-carboxylate.
Chemical Property Profile of 3-trifluoromethyl-cyclohexanecarboxylic acid
Property Insights of 3-trifluoromethyl-cyclohexanecarboxylic acid
The XLogP value of 3.3105 indicates that 3-trifluoromethyl-cyclohexanecarboxylic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 79.01 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-trifluoromethyl-cyclohexanecarboxylic acid. Following Lipinski's Rule of Five, 3-trifluoromethyl-cyclohexanecarboxylic acid 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 3-trifluoromethyl-cyclohexanecarboxylic acid?
The CAS number of 3-trifluoromethyl-cyclohexanecarboxylic acid is 104907-91-7.
What is the molecular formula of 3-trifluoromethyl-cyclohexanecarboxylic acid?
The molecular formula of 3-trifluoromethyl-cyclohexanecarboxylic acid is C22H20N4O3.
What is the molecular weight of 3-trifluoromethyl-cyclohexanecarboxylic acid?
The molecular weight of 3-trifluoromethyl-cyclohexanecarboxylic acid is 388.15 g/mol.
Where can I buy 3-trifluoromethyl-cyclohexanecarboxylic acid?
You can request a quote for 3-trifluoromethyl-cyclohexanecarboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-trifluoromethyl-cyclohexanecarboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-trifluoromethyl-cyclohexanecarboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.