6-chloro-N-(2,4-dichlorophenyl)-N'-hydroxy-4-(trifluoromethyl)pyridine-3-carboximidamide

• ChemBase编号: 96162
• 分子式: C13H7Cl3F3N3O
• 平均质量: 384.5683896
• 单一同位素质量: 382.96067956
• SMILES: N(c1c(cc(cc1)Cl)Cl)/C(=N\O)/c1c(cc(nc1)Cl)C(F)(F)F
• Canonical SMILES: O/N=C(/c1cnc(cc1C(F)(F)F)Cl)\Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H7Cl3F3N3O/c14-6-1-2-10(9(15)3-6)21-12(22-23)7-5-20-11(16)4-8(7)13(17,18)19/h1-5,23H,(H,21,22)
• InChIKey: HVFJAZWCDCCWEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-(2,4-dichlorophenyl)-N'-hydroxy-4-(trifluoromethyl)pyridine-3-carboximidamide
• IUPAC传统名: 6-chloro-N-(2,4-dichlorophenyl)-N'-hydroxy-4-(trifluoromethyl)pyridine-3-carboximidamide
• 别名: 6-chloro-N-(2,4-dichlorophenyl)-N'-hydroxy-4-(trifluoromethyl)pyridine-3-carboximidamide

登记号

• MDL号: MFCD09998137
• PubChem SID: 162082811
• PubChem CID: 3763047

理论计算性质

• Acid pKa: 8.35442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.7664933
• LogD (pH = 7.4): 4.7215605
• Log P: 4.7670975
• 摩尔折射率: 84.7057 cm^3
• 极化性: 30.54101 Å^3
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true