2-bromo-N-(4-fluorophenyl)-2-phenylacetamide

• ChemBase编号: 96072
• 分子式: C14H11BrFNO
• 平均质量: 308.1456432
• 单一同位素质量: 307.0008042
• SMILES: N(c1ccc(cc1)F)C(=O)C(c1ccccc1)Br
• Canonical SMILES: O=C(C(c1ccccc1)Br)Nc1ccc(cc1)F
• InChI: InChI=1S/C14H11BrFNO/c15-13(10-4-2-1-3-5-10)14(18)17-12-8-6-11(16)7-9-12/h1-9,13H,(H,17,18)
• InChIKey: XIBJOWVETFFJRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-N-(4-fluorophenyl)-2-phenylacetamide
• IUPAC传统名: 2-bromo-N-(4-fluorophenyl)-2-phenylacetamide
• 别名: N1-(4-fluorophenyl)-2-bromo-2-phenylacetamide

登记号

• MDL号: MFCD00124759
• PubChem SID: 162082721
• PubChem CID: 2780923

理论计算性质

• Acid pKa: 13.542453
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.0129266
• LogD (pH = 7.4): 4.012926
• Log P: 4.0129266
• 摩尔折射率: 73.232 cm^3
• 极化性: 27.183186 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