methyl({3-[2-(trifluoromethoxy)phenyl]propyl})amine

• ChemBase编号: 808767
• 分子式: C11H14F3NO
• 平均质量: 233.2301696
• 单一同位素质量: 233.10274873
• SMILES: N(CCCc1c(cccc1)OC(F)(F)F)C
• Canonical SMILES: CNCCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C11H14F3NO/c1-15-8-4-6-9-5-2-3-7-10(9)16-11(12,13)14/h2-3,5,7,15H,4,6,8H2,1H3
• InChIKey: TXTPMSLDGPJCCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({3-[2-(trifluoromethoxy)phenyl]propyl})amine
• IUPAC传统名: methyl({3-[2-(trifluoromethoxy)phenyl]propyl})amine
• 别名: METHYL-[3-(2-TRIFLUOROMETHOXY-PHENYL)-PROPYL]-AMINE

理论计算性质

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.4684122
• LogD (pH = 7.4): 1.0212078
• Log P: 3.6959362
• 摩尔折射率: 51.7323 cm^3
• 极化性: 20.919825 Å^3
• 极化表面积: 21.26 Å^2

分子性质

产品相关信息

• 纯度: 98%