2-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 401129
• 分子式: C14H12F4N2O
• 平均质量: 300.2514928
• 单一同位素质量: 300.08857589
• SMILES: c1(c2nc(ccn2)CCC(F)(F)F)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nccc(n1)CCC(F)(F)F)F
• InChI: InChI=1S/C14H12F4N2O/c1-21-10-2-3-12(15)11(8-10)13-19-7-5-9(20-13)4-6-14(16,17)18/h2-3,5,7-8H,4,6H2,1H3
• InChIKey: RYILBEXURCRYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7150178
• LogD (pH = 7.4): 3.71505
• Log P: 3.7150505
• 摩尔折射率: 79.4157 cm^3
• 极化性: 25.80417 Å^3
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.14
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 4