2-bromo-N-(2,5-difluorophenyl)butanamide

• ChemBase ID: 35725
• Molecular Formular: C10H10BrF2NO
• Molecular Mass: 278.0933064
• Monoisotopic Mass: 276.99138239
• SMILES: N(C(=O)C(Br)CC)c1cc(ccc1F)F
• Canonical SMILES: CCC(C(=O)Nc1cc(F)ccc1F)Br
• InChI: InChI=1S/C10H10BrF2NO/c1-2-7(11)10(15)14-9-5-6(12)3-4-8(9)13/h3-5,7H,2H2,1H3,(H,14,15)
• InChIKey: GYSGKGJEUKIUAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2,5-difluorophenyl)butanamide
• IUPAC Traditional name: 2-bromo-N-(2,5-difluorophenyl)butanamide
• Synonyms: 2-Bromo-N-(2,5-difluorophenyl)butanamide

Database IDs

• MDL Number: MFCD12027366
• PubChem SID: 160999032
• PubChem CID: 25219781

CALCULATED PROPERTIES

• Acid pKa: 11.324489
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3104851
• LogD (pH = 7.4): 3.3104367
• Log P: 3.3104858
• Molar Refractivity: 58.1084 cm^3
• Polarizability: 21.270443 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