CAS 1159978-84-3

Ethyl 3-(4-methylphenyl)-5-(trifluoromethyl)-4-isoxazolecarboxylate

Description:

Ethyl 3-(4-methylphenyl)-5-(trifluoromethyl)-4-isoxazolecarboxylate is a chemical compound characterized by its isoxazole ring, which is a five-membered heterocyclic structure containing both nitrogen and oxygen atoms. This compound features an ethyl ester functional group, contributing to its solubility and reactivity. The presence of a trifluoromethyl group enhances its lipophilicity and can influence its biological activity, making it of interest in medicinal chemistry. The para-methylphenyl substituent provides additional steric and electronic effects, potentially affecting the compound's interactions with biological targets. This compound may exhibit unique properties such as specific reactivity patterns, stability under various conditions, and potential applications in pharmaceuticals or agrochemicals. Its molecular structure suggests it could participate in various chemical reactions, including nucleophilic substitutions or cycloadditions, depending on the reaction conditions. Overall, the combination of functional groups and the isoxazole framework makes this compound a subject of interest for further research in synthetic and medicinal chemistry.

Formula: C₁₄H₁₂F₃NO₃

InChI: InChI=1S/C14H12F3NO3/c1-3-20-13(19)10-11(9-6-4-8(2)5-7-9)18-21-12(10)14(15,16)17/h4-7H,3H2,1-2H3

InChI key: InChIKey=LIBUZCHQSQJJJV-UHFFFAOYSA-N

SMILES: C(OCC)(=O)C=1C(=NOC1C(F)(F)F)C2=CC=C(C)C=C2

Synonyms:

• 4-Isoxazolecarboxylic acid, 3-(4-methylphenyl)-5-(trifluoromethyl)-, ethyl ester
• Ethyl 3-(4-methylphenyl)-5-(trifluoromethyl)-4-isoxazolecarboxylate