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

• ChemBase ID: 252343
• Molecular Formular: C8H5BrClF2NO
• Molecular Mass: 284.4852064
• Monoisotopic Mass: 282.92110991
• SMILES: c1(c(cc(cc1Br)F)F)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1c(F)cc(cc1Br)F
• InChI: InChI=1S/C8H5BrClF2NO/c9-5-1-4(11)2-6(12)8(5)13-7(14)3-10/h1-2H,3H2,(H,13,14)
• InChIKey: VIYRSFGUQQLVND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04127864
• PubChem SID: 164308253
• PubChem CID: 3901448

CALCULATED PROPERTIES

• Acid pKa: 11.041824
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8024554
• LogD (pH = 7.4): 2.8023624
• Log P: 2.8024564
• Molar Refractivity: 53.7298 cm^3
• Polarizability: 19.770836 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.822

Product Information

• Purity: 95%