N-(2,3-dimethylphenyl)-2-(tridecafluorohexyl)benzamide

• ChemBase编号: 96117
• 分子式: C21H14F13NO
• 平均质量: 543.3212016
• 单一同位素质量: 543.08678093
• SMILES: N(c1cccc(c1C)C)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)Nc1cccc(c1C)C
• InChI: InChI=1S/C21H14F13NO/c1-10-6-5-9-14(11(10)2)35-15(36)12-7-3-4-8-13(12)16(22,23)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34/h3-9H,1-2H3,(H,35,36)
• InChIKey: QLVVVQGOXJGMFX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02180601
• PubChem SID: 162082766
• PubChem CID: 2780987

理论计算性质

• Acid pKa: 12.1339035
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 8.473036
• LogD (pH = 7.4): 8.473028
• Log P: 8.473036
• 摩尔折射率: 100.9876 cm^3
• 极化性: 35.71112 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