{[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl}(methyl)amine

• ChemBase编号: 261547
• 分子式: C12H16F3NO
• 平均质量: 247.2567496
• 单一同位素质量: 247.1183988
• SMILES: c1(c(cc(cc1C)CNC)C)OCC(F)(F)F
• Canonical SMILES: CNCc1cc(C)c(c(c1)C)OCC(F)(F)F
• InChI: InChI=1S/C12H16F3NO/c1-8-4-10(6-16-3)5-9(2)11(8)17-7-12(13,14)15/h4-5,16H,6-7H2,1-3H3
• InChIKey: YVLIDZHXBCPNNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl}(methyl)amine
• IUPAC传统名: {[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl}(methyl)amine
• 别名: {[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl}(methyl)amine

登记号

• MDL号: MFCD11629853
• PubChem SID: 164317457
• PubChem CID: 43276667

理论计算性质

• Acid pKa: 19.858267
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.16227442
• LogD (pH = 7.4): 1.1276025
• Log P: 3.3558624
• 摩尔折射率: 61.3017 cm^3
• 极化性: 22.657635 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 40 - 42°C
• 疏水性(logP): 3.22

产品相关信息

• 纯度: 95%