2-bromo-N-(2-fluorophenyl)propanamide

• ChemBase ID: 95197
• Molecular Formular: C9H9BrFNO
• Molecular Mass: 246.0762632
• Monoisotopic Mass: 244.98515413
• SMILES: N(c1ccccc1F)C(=O)C(Br)C
• Canonical SMILES: O=C(C(Br)C)Nc1ccccc1F
• InChI: InChI=1S/C9H9BrFNO/c1-6(10)9(13)12-8-5-3-2-4-7(8)11/h2-6H,1H3,(H,12,13)
• InChIKey: HZFXBIFZXDJEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2-fluorophenyl)propanamide
• IUPAC Traditional name: 2-bromo-N-(2-fluorophenyl)propanamide
• Synonyms: N-(2-Fluorophenyl)-2-bromopropanamide

Database IDs

• MDL Number: MFCD00239096
• PubChem SID: 162081847
• PubChem CID: 2779381

CALCULATED PROPERTIES

• Acid pKa: 11.577778
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.645261
• LogD (pH = 7.4): 2.645234
• Log P: 2.6452615
• Molar Refractivity: 53.368 cm^3
• Polarizability: 19.601433 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true