2-{[3,5-bis(trifluoromethyl)phenyl]amino}-2,2-dichloro-N-(2,6-dimethylphenyl)acetamide

• ChemBase编号: 95280
• 分子式: C18H14Cl2F6N2O
• 平均质量: 459.2129792
• 单一同位素质量: 458.03873776
• SMILES: N(c1c(cccc1C)C)C(=O)C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)(Cl)Cl
• Canonical SMILES: O=C(C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)(Cl)Cl)Nc1c(C)cccc1C
• InChI: InChI=1S/C18H14Cl2F6N2O/c1-9-4-3-5-10(2)14(9)27-15(29)16(19,20)28-13-7-11(17(21,22)23)6-12(8-13)18(24,25)26/h3-8,28H,1-2H3,(H,27,29)
• InChIKey: JPDQEQXVOWQVKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3,5-bis(trifluoromethyl)phenyl]amino}-2,2-dichloro-N-(2,6-dimethylphenyl)acetamide
• IUPAC传统名: 2-{[3,5-bis(trifluoromethyl)phenyl]amino}-2,2-dichloro-N-(2,6-dimethylphenyl)acetamide
• 别名: N1-(2,6-dimethylphenyl)-2,2-dichloro-2-[3,5-di(trifluoromethyl)anilino]acetamide

登记号

• MDL号: MFCD00116223
• PubChem SID: 162081930
• PubChem CID: 2779492

理论计算性质

• Acid pKa: 8.561451
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.7063813
• LogD (pH = 7.4): 6.6792703
• Log P: 6.7067394
• 摩尔折射率: 103.0284 cm^3
• 极化性: 35.781605 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false