1-[3-(trifluoromethyl)phenyl]butan-1-one

• ChemBase ID: 268500
• Molecular Formular: C11H11F3O
• Molecular Mass: 216.1996496
• Monoisotopic Mass: 216.07619963
• SMILES: C(c1cc(C(=O)CCC)ccc1)(F)(F)F
• Canonical SMILES: CCCC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H11F3O/c1-2-4-10(15)8-5-3-6-9(7-8)11(12,13)14/h3,5-7H,2,4H2,1H3
• InChIKey: OLROVMGGICDDJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]butan-1-one
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]butan-1-one
• Synonyms: 1-[3-(trifluoromethyl)phenyl]butan-1-one

Database IDs

• MDL Number: MFCD12153252
• PubChem SID: 164324410
• PubChem CID: 19756214

CALCULATED PROPERTIES

• Acid pKa: 17.201447
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5538464
• LogD (pH = 7.4): 3.5538464
• Log P: 3.5538464
• Molar Refractivity: 51.6624 cm^3
• Polarizability: 18.845608 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.654

Product Information

• Purity: 95%