3-bromo-N-(2,4-difluorophenyl)propanamide

• ChemBase ID: 95617
• Molecular Formular: C9H8BrF2NO
• Molecular Mass: 264.0667264
• Monoisotopic Mass: 262.97573232
• SMILES: N(c1ccc(cc1F)F)C(=O)CCBr
• Canonical SMILES: BrCCC(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C9H8BrF2NO/c10-4-3-9(14)13-8-2-1-6(11)5-7(8)12/h1-2,5H,3-4H2,(H,13,14)
• InChIKey: NWCPINJAXDNUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(2,4-difluorophenyl)propanamide
• IUPAC Traditional name: 3-bromo-N-(2,4-difluorophenyl)propanamide
• Synonyms: N1-(2,4-difluorophenyl)-3-bromopropanamide

Database IDs

• MDL Number: MFCD00120256
• PubChem SID: 162082266
• PubChem CID: 2780098

CALCULATED PROPERTIES

• Acid pKa: 12.069689
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4562118
• LogD (pH = 7.4): 2.456203
• Log P: 2.4562118
• Molar Refractivity: 53.7899 cm^3
• Polarizability: 19.48279 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true