N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-nitrobenzamide

• ChemBase编号: 95244
• 分子式: C15H7ClF6N2O3
• 平均质量: 412.6710992
• 单一同位素质量: 412.00493909
• SMILES: [N+](=O)(c1c(ccc(c1)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl)[O-]
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H7ClF6N2O3/c16-11-2-1-7(3-12(11)24(26)27)13(25)23-10-5-8(14(17,18)19)4-9(6-10)15(20,21)22/h1-6H,(H,23,25)
• InChIKey: ZCJJTKXGSZTLQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-nitrobenzamide
• IUPAC传统名: N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-nitrobenzamide
• 别名: N-[3,5-bis(trifluoromethyl)phenyl]-4-chloro-3-nitrobenzamide

登记号

• MDL号: MFCD01565907
• PubChem SID: 162081894
• PubChem CID: 2779447

理论计算性质

• Acid pKa: 10.293325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.36485
• LogD (pH = 7.4): 5.3643293
• Log P: 5.3648562
• 摩尔折射率: 85.6684 cm^3
• 极化性: 29.626106 Å^3
• 极化表面积: 74.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false