3-fluoro-N-(4-iodo-2-methylphenyl)benzamide

• ChemBase编号: 311070
• 分子式: C14H11FINO
• 平均质量: 355.1461132
• 单一同位素质量: 354.9869402
• SMILES: C(=O)(Nc1c(cc(cc1)I)C)c1cc(F)ccc1
• Canonical SMILES: Ic1ccc(c(c1)C)NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C14H11FINO/c1-9-7-12(16)5-6-13(9)17-14(18)10-3-2-4-11(15)8-10/h2-8H,1H3,(H,17,18)
• InChIKey: XVBGNVVKCZERCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(4-iodo-2-methylphenyl)benzamide
• IUPAC传统名: 3-fluoro-N-(4-iodo-2-methylphenyl)benzamide
• 别名: 3-fluoro-N-(4-iodo-2-methylphenyl)benzamide

登记号

• CAS号: 314022-37-2
• MDL号: MFCD00783364

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.6501985
• LogD (pH = 7.4): 4.6501975
• Log P: 4.6501985
• 摩尔折射率: 80.2116 cm^3
• 极化性: 29.518618 Å^3
• 极化表面积: 29.1 Å^2