2,6-difluoro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide

• ChemBase编号: 96596
• 分子式: C14H7F5N2O3
• 平均质量: 346.208996
• 单一同位素质量: 346.03768319
• SMILES: [N+](=O)(c1c(c(c(cc1)F)C(=O)Nc1ccc(cc1)C(F)(F)F)F)[O-]
• Canonical SMILES: O=C(c1c(F)ccc(c1F)[N+](=O)[O-])Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H7F5N2O3/c15-9-5-6-10(21(23)24)12(16)11(9)13(22)20-8-3-1-7(2-4-8)14(17,18)19/h1-6H,(H,20,22)
• InChIKey: IXWOXFCYHHCEBV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01567172
• PubChem SID: 162083245
• PubChem CID: 2781772

理论计算性质

• Acid pKa: 9.965384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.168353
• LogD (pH = 7.4): 4.1672463
• Log P: 4.1683674
• 摩尔折射率: 75.3227 cm^3
• 极化性: 25.811659 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