4-(4-ethylphenyl)-2-hydrazinyl-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 28382
• 分子式: C13H13F3N4
• 平均质量: 282.2643296
• 单一同位素质量: 282.1092311
• SMILES: C(c1nc(nc(c1)c1ccc(cc1)CC)NN)(F)(F)F
• Canonical SMILES: CCc1ccc(cc1)c1nc(NN)nc(c1)C(F)(F)F
• InChI: InChI=1S/C13H13F3N4/c1-2-8-3-5-9(6-4-8)10-7-11(13(14,15)16)19-12(18-10)20-17/h3-7H,2,17H2,1H3,(H,18,19,20)
• InChIKey: IMPOJGYUMUMQMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethylphenyl)-2-hydrazinyl-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-(4-ethylphenyl)-2-hydrazinyl-6-(trifluoromethyl)pyrimidine
• 别名: 4-(4-Ethylphenyl)-2-hydrazino-6-(trifluoromethyl)-pyrimidine

登记号

• MDL号: MFCD05861706
• PubChem SID: 160991689
• PubChem CID: 7018670

理论计算性质

• Acid pKa: 15.026147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.339787
• LogD (pH = 7.4): 4.3647747
• Log P: 4.3749285
• 摩尔折射率: 72.3831 cm^3
• 极化性: 26.64935 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false