N-(4-chlorophenyl)-2-(tridecafluorohexyl)benzamide

• ChemBase编号: 96111
• 分子式: C19H9ClF13NO
• 平均质量: 549.7131016
• 单一同位素质量: 549.01650845
• SMILES: N(c1ccc(cc1)Cl)C(=O)c1c(cccc1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C19H9ClF13NO/c20-9-5-7-10(8-6-9)34-13(35)11-3-1-2-4-12(11)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)33/h1-8H,(H,34,35)
• InChIKey: WFKZIYGABXUHMU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02180595
• PubChem SID: 162082760
• PubChem CID: 2780979

理论计算性质

• Acid pKa: 11.338566
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 8.050237
• LogD (pH = 7.4): 8.05019
• Log P: 8.050238
• 摩尔折射率: 95.71 cm^3
• 极化性: 34.392338 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false