1-[4-methyl-3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase ID: 100566
• Molecular Formular: C10H9F3O
• Molecular Mass: 202.1730696
• Monoisotopic Mass: 202.06054957
• SMILES: O=C(c1cc(c(cc1)C)C(F)(F)F)C
• Canonical SMILES: CC(=O)c1ccc(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C10H9F3O/c1-6-3-4-8(7(2)14)5-9(6)10(11,12)13/h3-5H,1-2H3
• InChIKey: KXCYWGJWOOJKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
• Synonyms: 4'-Methyl-3'-(trifluoromethyl)acetophenone

Database IDs

• MDL Number: MFCD08532499
• PubChem SID: 162086561
• PubChem CID: 19702321

CALCULATED PROPERTIES

• Acid pKa: 16.125675
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9221632
• LogD (pH = 7.4): 2.9221632
• Log P: 2.9221632
• Molar Refractivity: 47.4757 cm^3
• Polarizability: 16.973354 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true