2-bromo-N-(2,6-difluorophenyl)propanamide

• ChemBase ID: 95223
• Molecular Formular: C9H8BrF2NO
• Molecular Mass: 264.0667264
• Monoisotopic Mass: 262.97573232
• SMILES: N(c1c(cccc1F)F)C(=O)C(Br)C
• Canonical SMILES: CC(C(=O)Nc1c(F)cccc1F)Br
• InChI: InChI=1S/C9H8BrF2NO/c1-5(10)9(14)13-8-6(11)3-2-4-7(8)12/h2-5H,1H3,(H,13,14)
• InChIKey: QXVRLWPJFYXSJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2,6-difluorophenyl)propanamide
• IUPAC Traditional name: 2-bromo-N-(2,6-difluorophenyl)propanamide
• Synonyms: 2-bromo-N-(2,6-difluorophenyl)propanamide

Database IDs

• MDL Number: MFCD01311975
• PubChem SID: 162081873
• PubChem CID: 2779426

CALCULATED PROPERTIES

• Acid pKa: 10.406749
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7879581
• LogD (pH = 7.4): 2.7875574
• Log P: 2.7879634
• Molar Refractivity: 53.5844 cm^3
• Polarizability: 19.48903 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true