3-{[3-(trifluoromethyl)phenyl]methyl}azepane

• ChemBase编号: 169948
• 分子式: C14H18F3N
• 平均质量: 257.2946296
• 单一同位素质量: 257.13913424
• SMILES: C1CCCNCC1Cc1cccc(c1)C(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CC1CCCCNC1)(F)F
• InChI: InChI=1S/C14H18F3N/c15-14(16,17)13-6-3-5-11(9-13)8-12-4-1-2-7-18-10-12/h3,5-6,9,12,18H,1-2,4,7-8,10H2
• InChIKey: BZXFUGGMUMPWMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(trifluoromethyl)phenyl]methyl}azepane
• IUPAC传统名: 3-{[3-(trifluoromethyl)phenyl]methyl}azepane
• 别名: Hexahydro-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-azepine

登记号

• CAS号: 1158757-91-5
• PubChem SID: 162264080
• PubChem CID: 71317232

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.6888731
• LogD (pH = 7.4): 1.0631404
• Log P: 3.9232502
• 摩尔折射率: 66.5777 cm^3
• 极化性: 24.91548 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H294180

A 3-substituted hexahydro azepine derivative.