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

• ChemBase ID: 94867
• Molecular Formular: C17H16F2O
• Molecular Mass: 274.3051464
• Monoisotopic Mass: 274.11692157
• SMILES: O=C(c1cc(c(cc1)F)F)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H16F2O/c1-17(2,3)13-7-4-11(5-8-13)16(20)12-6-9-14(18)15(19)10-12/h4-10H,1-3H3
• InChIKey: JVKNUIGIKMPSCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06201557
• PubChem SID: 162081521
• PubChem CID: 2757275

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.263059
• LogD (pH = 7.4): 5.263059
• Log P: 5.263059
• Molar Refractivity: 75.7322 cm^3
• Polarizability: 28.56816 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant