2-(prop-2-yn-1-yl)-5-(trifluoromethyl)pyrimidine

• ChemBase编号: 801904
• 分子式: C8H5F3N2
• 平均质量: 186.1339096
• 单一同位素质量: 186.04048283
• SMILES: c1(cnc(nc1)CC#C)C(F)(F)F
• Canonical SMILES: C#CCc1ncc(cn1)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2/c1-2-3-7-12-4-6(5-13-7)8(9,10)11/h1,4-5H,3H2
• InChIKey: NNATXUAFKLFHPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(prop-2-yn-1-yl)-5-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-(prop-2-yn-1-yl)-5-(trifluoromethyl)pyrimidine
• 别名: 2-PROP-2-YNYL-5-(TRIFLUOROMETHYL)PYRIMIDINE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7555146
• LogD (pH = 7.4): 1.7555151
• Log P: 1.7555151
• 摩尔折射率: 41.0099 cm^3
• 极化性: 14.246063 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%