2,6-dichloro-4-({2-[3-(trifluoromethyl)phenyl]hydrazin-1-ylidene}methyl)pyridine

• ChemBase编号: 96098
• 分子式: C13H8Cl2F3N3
• 平均质量: 334.1239296
• 单一同位素质量: 333.00473729
• SMILES: n1c(cc(cc1Cl)/C=N/Nc1cccc(c1)C(F)(F)F)Cl
• Canonical SMILES: Clc1cc(/C=N/Nc2cccc(c2)C(F)(F)F)cc(n1)Cl
• InChI: InChI=1S/C13H8Cl2F3N3/c14-11-4-8(5-12(15)20-11)7-19-21-10-3-1-2-9(6-10)13(16,17)18/h1-7,21H
• InChIKey: CFEVPQLROGXWMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-4-({2-[3-(trifluoromethyl)phenyl]hydrazin-1-ylidene}methyl)pyridine
• IUPAC传统名: 2,6-dichloro-4-({2-[3-(trifluoromethyl)phenyl]hydrazin-1-ylidene}methyl)pyridine
• 别名: 2,6-dichloroisonicotinaldehyde 4-[3-(trifluoromethyl)phenyl]hydrazone

登记号

• MDL号: MFCD09998134
• PubChem SID: 162082747
• PubChem CID: 5709340

理论计算性质

• Acid pKa: 16.807278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1077385
• LogD (pH = 7.4): 5.109148
• Log P: 5.1092324
• 摩尔折射率: 79.9287 cm^3
• 极化性: 27.835512 Å^3
• 极化表面积: 37.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false