4-[3-(trifluoromethyl)phenyl]butan-2-one

• ChemBase ID: 262413
• Molecular Formular: C11H11F3O
• Molecular Mass: 216.1996496
• Monoisotopic Mass: 216.07619963
• SMILES: C(c1cc(CCC(=O)C)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H11F3O/c1-8(15)5-6-9-3-2-4-10(7-9)11(12,13)14/h2-4,7H,5-6H2,1H3
• InChIKey: MIWTUNDDNMDLDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)phenyl]butan-2-one
• IUPAC Traditional name: 4-[3-(trifluoromethyl)phenyl]butan-2-one
• Synonyms: 4-[3-(trifluoromethyl)phenyl]butan-2-one

Database IDs

• MDL Number: MFCD11655151
• PubChem SID: 164318323
• PubChem CID: 13339059

CALCULATED PROPERTIES

• Acid pKa: 19.591541
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2630367
• LogD (pH = 7.4): 3.2630367
• Log P: 3.2630367
• Molar Refractivity: 51.4914 cm^3
• Polarizability: 18.863457 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.772

Product Information

• Purity: 95%