N-{[2-(trifluoromethoxy)phenyl]methyl}cyclopentanamine

• ChemBase编号: 270590
• 分子式: C13H16F3NO
• 平均质量: 259.2674496
• 单一同位素质量: 259.1183988
• SMILES: C(Oc1c(CNC2CCCC2)cccc1)(F)(F)F
• Canonical SMILES: FC(Oc1ccccc1CNC1CCCC1)(F)F
• InChI: InChI=1S/C13H16F3NO/c14-13(15,16)18-12-8-4-1-5-10(12)9-17-11-6-2-3-7-11/h1,4-5,8,11,17H,2-3,6-7,9H2
• InChIKey: PUWYTUBCPGKALJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(trifluoromethoxy)phenyl]methyl}cyclopentanamine
• IUPAC传统名: N-{[2-(trifluoromethoxy)phenyl]methyl}cyclopentanamine
• 别名: N-{[2-(trifluoromethoxy)phenyl]methyl}cyclopentanamine

登记号

• MDL号: MFCD11139819
• PubChem SID: 164326500
• PubChem CID: 28428775

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1678697
• LogD (pH = 7.4): 2.3687994
• Log P: 4.317408
• 摩尔折射率: 58.7895 cm^3
• 极化性: 23.915949 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

• 疏水性(logP): 4.01

产品相关信息

• 纯度: 95%