N-[4-bromo-2-(trifluoromethyl)phenyl]-2-chloroacetamide

• ChemBase编号: 95278
• 分子式: C9H6BrClF3NO
• 平均质量: 316.5022496
• 单一同位素质量: 314.92733816
• SMILES: N(c1c(cc(cc1)Br)C(F)(F)F)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1C(F)(F)F)Br
• InChI: InChI=1S/C9H6BrClF3NO/c10-5-1-2-7(15-8(16)4-11)6(3-5)9(12,13)14/h1-3H,4H2,(H,15,16)
• InChIKey: TUXNWIBGQYIZRA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00116182
• PubChem SID: 162081928
• PubChem CID: 2779486

理论计算性质

• Acid pKa: 12.266842
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.394901
• LogD (pH = 7.4): 3.3948956
• Log P: 3.394901
• 摩尔折射率: 59.2707 cm^3
• 极化性: 21.54905 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