2-bromo-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 96530
• 分子式: C9H6BrClF3NO
• 平均质量: 316.5022496
• 单一同位素质量: 314.92733816
• SMILES: N(c1ccc(cc1Cl)C(F)(F)F)C(=O)CBr
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H6BrClF3NO/c10-4-8(16)15-7-2-1-5(3-6(7)11)9(12,13)14/h1-3H,4H2,(H,15,16)
• InChIKey: ZNBYXBARMMVBCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: 2-bromo-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
• 别名: N1-[2-chloro-4-(trifluoromethyl)phenyl]-2-bromoacetamide

登记号

• MDL号: MFCD00278560
• PubChem SID: 162083179
• PubChem CID: 2781666

理论计算性质

• Acid pKa: 12.3292465
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.4156883
• LogD (pH = 7.4): 3.4156835
• Log P: 3.4156885
• 摩尔折射率: 59.4362 cm^3
• 极化性: 21.52004 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true