N-(4-bromo-2,5-difluorophenyl)-2-chloroacetamide

• ChemBase ID: 96063
• Molecular Formular: C8H5BrClF2NO
• Molecular Mass: 284.4852064
• Monoisotopic Mass: 282.92110991
• SMILES: N(c1cc(c(cc1F)Br)F)C(=O)CCl
• Canonical SMILES: Fc1cc(Br)c(cc1NC(=O)CCl)F
• InChI: InChI=1S/C8H5BrClF2NO/c9-4-1-6(12)7(2-5(4)11)13-8(14)3-10/h1-2H,3H2,(H,13,14)
• InChIKey: LGPHIDXEBDSQNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2,5-difluorophenyl)-2-chloroacetamide
• IUPAC Traditional name: N-(4-bromo-2,5-difluorophenyl)-2-chloroacetamide
• Synonyms: N1-(4-bromo-2,5-difluorophenyl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD00831504
• PubChem SID: 162082712
• PubChem CID: 2780911

CALCULATED PROPERTIES

• Acid pKa: 11.274432
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.802456
• LogD (pH = 7.4): 2.8024013
• Log P: 2.8024564
• Molar Refractivity: 53.7298 cm^3
• Polarizability: 19.773317 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true