(pyridin-2-ylmethyl)({[3-(trifluoromethyl)phenyl]methyl})amine

• ChemBase编号: 237759
• 分子式: C14H13F3N2
• 平均质量: 266.2616296
• 单一同位素质量: 266.10308309
• SMILES: C(c1cc(CNCc2ncccc2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CNCc1ccccn1)(F)F
• InChI: InChI=1S/C14H13F3N2/c15-14(16,17)12-5-3-4-11(8-12)9-18-10-13-6-1-2-7-19-13/h1-8,18H,9-10H2
• InChIKey: PMSIFDQDPDIBIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (pyridin-2-ylmethyl)({[3-(trifluoromethyl)phenyl]methyl})amine
• IUPAC传统名: (pyridin-2-ylmethyl)({[3-(trifluoromethyl)phenyl]methyl})amine
• 别名: (pyridin-2-ylmethyl)({[3-(trifluoromethyl)phenyl]methyl})amine

登记号

• MDL号: MFCD12447218
• PubChem SID: 164293669
• PubChem CID: 28445083

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7902934
• LogD (pH = 7.4): 2.489817
• Log P: 2.9977157
• 摩尔折射率: 67.2132 cm^3
• 极化性: 25.209362 Å^3
• 极化表面积: 24.92 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): 2.054

产品相关信息

• 纯度: 95%