ethoxy({1-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethylidene})amine

• ChemBase编号: 96405
• 分子式: C15H14F3NOS
• 平均质量: 313.3379696
• 单一同位素质量: 313.07481973
• SMILES: s1c(c(c2ccccc2)cc1/C(=N/OCC)/C)C(F)(F)F
• Canonical SMILES: CCO/N=C(/c1sc(c(c1)c1ccccc1)C(F)(F)F)\C
• InChI: InChI=1S/C15H14F3NOS/c1-3-20-19-10(2)13-9-12(11-7-5-4-6-8-11)14(21-13)15(16,17)18/h4-9H,3H2,1-2H3
• InChIKey: MACITGRNTOHYDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethoxy({1-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethylidene})amine
• IUPAC传统名: ethoxy({1-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]ethylidene})amine
• 别名: 1-[4-phenyl-5-(trifluoromethyl)-2-thienyl]ethan-1-one O1-ethyloxime

登记号

• MDL号: MFCD09998146
• PubChem SID: 162083054
• PubChem CID: 9582331

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.845499
• LogD (pH = 7.4): 4.8455358
• Log P: 4.845536
• 摩尔折射率: 77.2973 cm^3
• 极化性: 29.715229 Å^3
• 极化表面积: 21.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true