2-(chloromethyl)-4,6-bis(trifluoromethyl)pyrimidine

• ChemBase编号: 803883
• 分子式: C7H3ClF6N2
• 平均质量: 264.5555392
• 单一同位素质量: 263.98889511
• SMILES: c1c(nc(nc1C(F)(F)F)CCl)C(F)(F)F
• Canonical SMILES: ClCc1nc(cc(n1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H3ClF6N2/c8-2-5-15-3(6(9,10)11)1-4(16-5)7(12,13)14/h1H,2H2
• InChIKey: AQSJBMXDBFCGGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(chloromethyl)-4,6-bis(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-(chloromethyl)-4,6-bis(trifluoromethyl)pyrimidine
• 别名: 2-(CHLOROMETHYL)-4,6-BIS(TRIFLUOROMETHYL)PYRIMIDINE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6627772
• LogD (pH = 7.4): 3.6627772
• Log P: 3.6627772
• 摩尔折射率: 43.3033 cm^3
• 极化性: 15.514521 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%