(4-butylphenyl)(3,4-difluorophenyl)methanone

• ChemBase ID: 94864
• Molecular Formular: C17H16F2O
• Molecular Mass: 274.3051464
• Monoisotopic Mass: 274.11692157
• SMILES: O=C(c1cc(c(cc1)F)F)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H16F2O/c1-2-3-4-12-5-7-13(8-6-12)17(20)14-9-10-15(18)16(19)11-14/h5-11H,2-4H2,1H3
• InChIKey: PRQKSSOAHRWKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-butylphenyl)(3,4-difluorophenyl)methanone
• IUPAC Traditional name: (4-butylphenyl)(3,4-difluorophenyl)methanone
• Synonyms: 4-Butyl-3',4'-difluorobenzophenone 97%

Database IDs

• MDL Number: MFCD06201560
• PubChem SID: 162081518
• PubChem CID: 2757273

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.56513
• LogD (pH = 7.4): 5.56513
• Log P: 5.56513
• Molar Refractivity: 75.9105 cm^3
• Polarizability: 28.56958 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant