2-(pyrrolidin-3-yl)-5-(trifluoromethyl)pyrimidine

• ChemBase编号: 803646
• 分子式: C9H10F3N3
• 平均质量: 217.1910096
• 单一同位素质量: 217.082682
• SMILES: c1(cnc(nc1)C1CNCC1)C(F)(F)F
• Canonical SMILES: FC(c1cnc(nc1)C1CNCC1)(F)F
• InChI: InChI=1S/C9H10F3N3/c10-9(11,12)7-4-14-8(15-5-7)6-1-2-13-3-6/h4-6,13H,1-3H2
• InChIKey: OQSPPXOWAVEDLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-3-yl)-5-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-(pyrrolidin-3-yl)-5-(trifluoromethyl)pyrimidine
• 别名: 2-PYRROLIDIN-3-YL-5-(TRIFLUOROMETHYL)PYRIMIDINE

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1810024
• LogD (pH = 7.4): -1.6583282
• Log P: 1.1749766
• 摩尔折射率: 48.997 cm^3
• 极化性: 17.8504 Å^3
• 极化表面积: 37.81 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%