5-(trifluoromethyl)pyrimidine-2-carbonitrile

• ChemBase编号: 803641
• 分子式: C6H2F3N3
• 平均质量: 173.0953896
• 单一同位素质量: 173.02008174
• SMILES: c1(cnc(nc1)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1ncc(cn1)C(F)(F)F
• InChI: InChI=1S/C6H2F3N3/c7-6(8,9)4-2-11-5(1-10)12-3-4/h2-3H
• InChIKey: HMSRHSYEIUAFMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(trifluoromethyl)pyrimidine-2-carbonitrile
• IUPAC传统名: 5-(trifluoromethyl)pyrimidine-2-carbonitrile
• 别名: 5-(TRIFLUOROMETHYL)PYRIMIDINE-2-CARBONITRILE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.473045
• LogD (pH = 7.4): 1.473045
• Log P: 1.473045
• 摩尔折射率: 34.0785 cm^3
• 极化性: 11.860293 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%