2-(2-fluoro-4-methylphenyl)-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 503063
• 分子式: C14H12F4N2
• 平均质量: 284.2520928
• 单一同位素质量: 284.09366127
• SMILES: c1(c2nc(ccn2)CCC(F)(F)F)c(cc(cc1)C)F
• Canonical SMILES: Cc1ccc(c(c1)F)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H12F4N2/c1-9-2-3-11(12(15)8-9)13-19-7-5-10(20-13)4-6-14(16,17)18/h2-3,5,7-8H,4,6H2,1H3
• InChIKey: RONCCFXFZMSHRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-4-methylphenyl)-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-(2-fluoro-4-methylphenyl)-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-(2-fluoro-4-methylphenyl)-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4108925
• LogD (pH = 7.4): 4.4109406
• Log P: 4.4109416
• 摩尔折射率: 77.9937 cm^3
• 极化性: 24.978367 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.21
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 3