CAS 898764-76-6

3,3-Dimethyl-1-[4-(trifluoromethyl)phenyl]-1-butanone

Description:

3,3-Dimethyl-1-[4-(trifluoromethyl)phenyl]-1-butanone, with the CAS number 898764-76-6, is an organic compound characterized by its unique structure that includes a ketone functional group. This compound features a butanone backbone with two methyl groups attached to the third carbon, contributing to its branched structure. Additionally, it contains a phenyl ring substituted with a trifluoromethyl group, which significantly influences its chemical properties, including increased lipophilicity and potential biological activity. The presence of the trifluoromethyl group can enhance the compound's stability and reactivity, making it of interest in various chemical applications, including pharmaceuticals and agrochemicals. Its molecular structure suggests that it may exhibit interesting interactions in biological systems, potentially serving as a lead compound in drug discovery. As with many organic compounds, its physical properties, such as boiling point, melting point, and solubility, would depend on the specific conditions and the presence of other solvents or reagents. Safety data should be consulted for handling and usage due to the presence of fluorinated groups.

Formula: C₁₃H₁₅F₃O

InChI: InChI=1S/C13H15F3O/c1-12(2,3)8-11(17)9-4-6-10(7-5-9)13(14,15)16/h4-7H,8H2,1-3H3

InChI key: InChIKey=AQWNDPCLGNOSKF-UHFFFAOYSA-N

SMILES: C(CC(C)(C)C)(=O)C1=CC=C(C(F)(F)F)C=C1

Synonyms:

• 3,3-Dimethyl-4′-trifluoromethylbutyrophenone
• 1-Butanone, 3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]-
• 3,3-Dimethyl-1-[4-(trifluoromethyl)phenyl]-1-butanone