2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)ethan-1-one

• ChemBase ID: 811332
• Molecular Formular: C11H11F3O2
• Molecular Mass: 232.1990496
• Monoisotopic Mass: 232.07111425
• SMILES: C(C(=O)c1cc(c(c(c1)C)OC)C)(F)(F)F
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C(F)(F)F
• InChI: InChI=1S/C11H11F3O2/c1-6-4-8(10(15)11(12,13)14)5-7(2)9(6)16-3/h4-5H,1-3H3
• InChIKey: TUZULLSDLGAQMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)ethanone
• Synonyms: 3',5'-DIMETHYL-4'-METHOXY-2,2,2-TRIFLUOROACETOPHENONE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5323935
• LogD (pH = 7.4): 3.5323935
• Log P: 3.5323935
• Molar Refractivity: 54.0166 cm^3
• Polarizability: 19.481169 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%