N-(4-bromo-2-fluorophenyl)-2-phenylbutanamide

• ChemBase ID: 311456
• Molecular Formular: C16H15BrFNO
• Molecular Mass: 336.1988032
• Monoisotopic Mass: 335.03210433
• SMILES: C(=O)(Nc1c(cc(cc1)Br)F)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1ccccc1)C(=O)Nc1ccc(cc1F)Br
• InChI: InChI=1S/C16H15BrFNO/c1-2-13(11-6-4-3-5-7-11)16(20)19-15-9-8-12(17)10-14(15)18/h3-10,13H,2H2,1H3,(H,19,20)
• InChIKey: MGKWGLBGFIJQPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2-fluorophenyl)-2-phenylbutanamide
• IUPAC Traditional name: N-(4-bromo-2-fluorophenyl)-2-phenylbutanamide
• Synonyms: N-(4-bromo-2-fluorophenyl)-2-phenylbutanamide

Database IDs

• CAS Number: 349431-99-8
• MDL Number: MFCD01359462

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.9443054
• LogD (pH = 7.4): 4.944286
• Log P: 4.9443054
• Molar Refractivity: 82.6576 cm^3
• Polarizability: 30.911377 Å^3
• Polar Surface Area: 29.1 Å^2