N-(4-bromo-2,6-difluorophenyl)-2-chloroacetamide

• ChemBase ID: 95586
• Molecular Formular: C8H5BrClF2NO
• Molecular Mass: 284.4852064
• Monoisotopic Mass: 282.92110991
• SMILES: N(c1c(cc(cc1F)Br)F)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1c(F)cc(cc1F)Br
• InChI: InChI=1S/C8H5BrClF2NO/c9-4-1-5(11)8(6(12)2-4)13-7(14)3-10/h1-2H,3H2,(H,13,14)
• InChIKey: LXXLCCRGWVJBJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2,6-difluorophenyl)-2-chloroacetamide
• IUPAC Traditional name: N-(4-bromo-2,6-difluorophenyl)-2-chloroacetamide
• Synonyms: N1-(4-bromo-2,6-difluorophenyl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD00177966
• PubChem SID: 162082235
• PubChem CID: 2780038

CALCULATED PROPERTIES

• Acid pKa: 10.363211
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.802451
• LogD (pH = 7.4): 2.8020077
• Log P: 2.8024564
• Molar Refractivity: 53.7298 cm^3
• Polarizability: 19.767366 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true