2-(3-fluorophenyl)-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 778160
• 分子式: C13H10F4N2
• 平均质量: 270.2255128
• 单一同位素质量: 270.07801121
• SMILES: c1(nc(ccn1)CCC(F)(F)F)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C13H10F4N2/c14-10-3-1-2-9(8-10)12-18-7-5-11(19-12)4-6-13(15,16)17/h1-3,5,7-8H,4,6H2
• InChIKey: ZEAAXWCBNUHYQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-(3-fluorophenyl)-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-(3-fluorophenyl)-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): 3.910858
• LogD (pH = 7.4): 3.9111311
• Log P: 3.9111345
• 摩尔折射率: 72.9525 cm^3
• 极化性: 23.235302 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: 3.6
• LOG S: -4.25
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 3