N-(2,4-difluorophenyl)-2-(tridecafluorohexyl)benzamide

• ChemBase编号: 96116
• 分子式: C19H8F15NO
• 平均质量: 551.248968
• 单一同位素质量: 551.03663718
• SMILES: N(c1ccc(cc1F)F)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: Fc1ccc(c(c1)F)NC(=O)c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C19H8F15NO/c20-8-5-6-12(11(21)7-8)35-13(36)9-3-1-2-4-10(9)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h1-7H,(H,35,36)
• InChIKey: PVCOUZGLEMLHAP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02180600
• PubChem SID: 162082765
• PubChem CID: 2780985

理论计算性质

• Acid pKa: 9.057411
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.731482
• LogD (pH = 7.4): 7.722618
• Log P: 7.7315965
• 摩尔折射率: 91.338 cm^3
• 极化性: 32.418644 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