N-[(4-chlorophenyl)methyl]-2-(tridecafluorohexyl)benzamide

• ChemBase编号: 96123
• 分子式: C20H11ClF13NO
• 平均质量: 563.7396816
• 单一同位素质量: 563.03215852
• SMILES: N(C(=O)c1c(cccc1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Cc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C20H11ClF13NO/c21-11-7-5-10(6-8-11)9-35-14(36)12-3-1-2-4-13(12)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)34/h1-8H,9H2,(H,35,36)
• InChIKey: GTSGINNGSAZHFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-2-(tridecafluorohexyl)benzamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-2-(tridecafluorohexyl)benzamide
• 别名: N-(4-chlorobenzyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzamide

登记号

• MDL号: MFCD02180604
• PubChem SID: 162082772
• PubChem CID: 2780996

理论计算性质

• Acid pKa: 14.367122
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.7571416
• LogD (pH = 7.4): 7.757142
• Log P: 7.757142
• 摩尔折射率: 98.7642 cm^3
• 极化性: 35.9735 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false