N-[2-chloro-4-(trifluoromethyl)phenyl]-2,6-difluoro-3-nitrobenzamide

• ChemBase编号: 96593
• 分子式: C14H6ClF5N2O3
• 平均质量: 380.654056
• 单一同位素质量: 379.99871084
• SMILES: [N+](=O)(c1c(c(c(cc1)F)C(=O)Nc1ccc(cc1Cl)C(F)(F)F)F)[O-]
• Canonical SMILES: Clc1cc(ccc1NC(=O)c1c(F)ccc(c1F)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C14H6ClF5N2O3/c15-7-5-6(14(18,19)20)1-3-9(7)21-13(23)11-8(16)2-4-10(12(11)17)22(24)25/h1-5H,(H,21,23)
• InChIKey: LUWVUXDWMBAYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-4-(trifluoromethyl)phenyl]-2,6-difluoro-3-nitrobenzamide
• IUPAC传统名: N-[2-chloro-4-(trifluoromethyl)phenyl]-2,6-difluoro-3-nitrobenzamide
• 别名: N-[2-chloro-4-(trifluoromethyl)phenyl]-2,6-difluoro-3-nitrobenzamide

登记号

• MDL号: MFCD01567153
• PubChem SID: 162083242
• PubChem CID: 2781767

理论计算性质

• Acid pKa: 8.663848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.772129
• LogD (pH = 7.4): 4.750555
• Log P: 4.772412
• 摩尔折射率: 80.1275 cm^3
• 极化性: 27.831955 Å^3
• 极化表面积: 74.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true