2-bromo-N-(2,4-difluorophenyl)butanamide

• ChemBase ID: 35720
• Molecular Formular: C10H10BrF2NO
• Molecular Mass: 278.0933064
• Monoisotopic Mass: 276.99138239
• SMILES: C(=O)(Nc1c(cc(cc1)F)F)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1ccc(cc1F)F)Br
• InChI: InChI=1S/C10H10BrF2NO/c1-2-7(11)10(15)14-9-4-3-6(12)5-8(9)13/h3-5,7H,2H2,1H3,(H,14,15)
• InChIKey: OYEWBAMEKGGKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2,4-difluorophenyl)butanamide
• IUPAC Traditional name: 2-bromo-N-(2,4-difluorophenyl)butanamide
• Synonyms: 2-Bromo-N-(2,4-difluorophenyl)butanamide

Database IDs

• MDL Number: MFCD09269401
• PubChem SID: 160999027
• PubChem CID: 16486100

CALCULATED PROPERTIES

• Acid pKa: 11.676457
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3104856
• LogD (pH = 7.4): 3.310464
• Log P: 3.3104858
• Molar Refractivity: 58.1084 cm^3
• Polarizability: 21.269817 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false