3-[2-(trifluoromethyl)phenyl]butan-2-one

• ChemBase ID: 245536
• Molecular Formular: C11H11F3O
• Molecular Mass: 216.1996496
• Monoisotopic Mass: 216.07619963
• SMILES: C(c1c(C(C(=O)C)C)cccc1)(F)(F)F
• Canonical SMILES: CC(=O)C(c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C11H11F3O/c1-7(8(2)15)9-5-3-4-6-10(9)11(12,13)14/h3-7H,1-2H3
• InChIKey: MZQVZEZHIUGXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(trifluoromethyl)phenyl]butan-2-one
• IUPAC Traditional name: 3-[2-(trifluoromethyl)phenyl]butan-2-one
• Synonyms: 3-[2-(trifluoromethyl)phenyl]butan-2-one

Database IDs

• MDL Number: MFCD18287965
• PubChem SID: 164301446
• PubChem CID: 63196614

CALCULATED PROPERTIES

• Acid pKa: 15.195123
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3614545
• LogD (pH = 7.4): 3.3614545
• Log P: 3.3614545
• Molar Refractivity: 51.4649 cm^3
• Polarizability: 18.862154 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.622

Product Information

• Purity: 95%