1,1,1-trifluoro-4-phenylbutan-2-one

• ChemBase ID: 243169
• Molecular Formular: C10H9F3O
• Molecular Mass: 202.1730696
• Monoisotopic Mass: 202.06054957
• SMILES: C(C(=O)CCc1ccccc1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)CCc1ccccc1
• InChI: InChI=1S/C10H9F3O/c11-10(12,13)9(14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: TVQSAEOXFNDKAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-4-phenylbutan-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-4-phenylbutan-2-one
• Synonyms: 1,1,1-trifluoro-4-phenylbutan-2-one

Database IDs

• MDL Number: MFCD16615390
• PubChem SID: 164299079
• PubChem CID: 135767

CALCULATED PROPERTIES

• Acid pKa: 13.985638
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5175169
• LogD (pH = 7.4): 3.5175169
• Log P: 3.5175169
• Molar Refractivity: 46.5279 cm^3
• Polarizability: 17.076038 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.448

Product Information

• Purity: 95%