5-fluoro-4-methoxy-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidine

• ChemBase编号: 563362
• 分子式: C14H10F4N2O
• 平均质量: 298.2356128
• 单一同位素质量: 298.07292583
• SMILES: n1c(c(cnc1/C=C/c1ccc(C(F)(F)F)cc1)F)OC
• Canonical SMILES: COc1nc(/C=C/c2ccc(cc2)C(F)(F)F)ncc1F
• InChI: InChI=1S/C14H10F4N2O/c1-21-13-11(15)8-19-12(20-13)7-4-9-2-5-10(6-3-9)14(16,17)18/h2-8H,1H3/b7-4+
• InChIKey: RLEOWCPIDRUPBU-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-4-methoxy-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidine
• IUPAC传统名: 5-fluoro-4-methoxy-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidine
• 别名: 5-fluoro-4-methoxy-2-{(E)-2-[4-(trifluoromethyl)phenyl]vinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6124263
• LogD (pH = 7.4): 4.612486
• Log P: 4.6124864
• 摩尔折射率: 70.7297 cm^3
• 极化性: 25.126404 Å^3
• 极化表面积: 35.01 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: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.62
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 4