2-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide

• ChemBase编号: 96069
• 分子式: C15H10BrClF3NO
• 平均质量: 392.5982096
• 单一同位素质量: 390.95863829
• SMILES: N(c1c(ccc(c1)C(F)(F)F)Cl)C(=O)C(c1ccccc1)Br
• Canonical SMILES: BrC(C(=O)Nc1cc(ccc1Cl)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C15H10BrClF3NO/c16-13(9-4-2-1-3-5-9)14(22)21-12-8-10(15(18,19)20)6-7-11(12)17/h1-8,13H,(H,21,22)
• InChIKey: UEERJPPLSNDSCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
• IUPAC传统名: 2-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
• 别名: N1-[2-chloro-5-(trifluoromethyl)phenyl]-2-bromo-2-phenylacetamide

登记号

• MDL号: MFCD00124742
• PubChem SID: 162082718
• PubChem CID: 2780920

理论计算性质

• Acid pKa: 11.977042
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.3521175
• LogD (pH = 7.4): 5.352107
• Log P: 5.352118
• 摩尔折射率: 83.7941 cm^3
• 极化性: 30.730568 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false