2-(piperazin-1-yl)-4-(trifluoromethyl)pyrimidine

• ChemBase编号: 97451
• 分子式: C9H11F3N4
• 平均质量: 232.2056496
• 单一同位素质量: 232.09358103
• SMILES: n1c(nc(cc1)C(F)(F)F)N1CCNCC1
• Canonical SMILES: FC(c1ccnc(n1)N1CCNCC1)(F)F
• InChI: InChI=1S/C9H11F3N4/c10-9(11,12)7-1-2-14-8(15-7)16-5-3-13-4-6-16/h1-2,13H,3-6H2
• InChIKey: WBJVPAABGFBMJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperazin-1-yl)-4-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-(piperazin-1-yl)-4-(trifluoromethyl)pyrimidine
• 别名: 2-(Piperazin-1-yl)-4-(trifluoromethyl)pyrimidine; 1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperazine; 2-Piperazin-yl-4-(trifluoroMethyl)pyriMidine; 2-(piperazin-1-yl)-4-(trifluoromethyl)pyrimidine

登记号

• CAS号: 179756-91-3
• MDL号: MFCD00203912
• PubChem SID: 162084058
• PubChem CID: 2778334

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3434876
• LogD (pH = 7.4): 0.26919544
• Log P: 1.5643358
• 摩尔折射率: 53.454 cm^3
• 极化性: 19.09851 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 49 - 51°C
• 疏水性(logP): 0.308

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95%; 97%