N-phenyl-2-(tridecafluorohexyl)benzamide

• ChemBase编号: 96113
• 分子式: C19H10F13NO
• 平均质量: 515.2680416
• 单一同位素质量: 515.05548081
• SMILES: N(c1ccccc1)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: O=C(c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Nc1ccccc1
• InChI: InChI=1S/C19H10F13NO/c20-14(21,15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32)12-9-5-4-8-11(12)13(34)33-10-6-2-1-3-7-10/h1-9H,(H,33,34)
• InChIKey: PIHRRIIZSOMMOW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02180597
• PubChem SID: 162082762
• PubChem CID: 2780981

理论计算性质

• Acid pKa: 11.761395
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.4461923
• LogD (pH = 7.4): 7.4461746
• Log P: 7.4461927
• 摩尔折射率: 90.9052 cm^3
• 极化性: 32.374855 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