2-(3,4-difluorophenyl)azepane hydrochloride

• ChemBase编号: 167441
• 分子式: C12H16ClF2N
• 平均质量: 247.7119464
• 单一同位素质量: 247.09393364
• SMILES: c1(ccc(c(c1)F)F)C1CCCCCN1.Cl
• Canonical SMILES: Fc1cc(ccc1F)C1CCCCCN1.Cl
• InChI: InChI=1S/C12H15F2N.ClH/c13-10-6-5-9(8-11(10)14)12-4-2-1-3-7-15-12;/h5-6,8,12,15H,1-4,7H2;1H
• InChIKey: XFDHLJJNSFKFMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-difluorophenyl)azepane hydrochloride
• IUPAC传统名: 2-(3,4-difluorophenyl)azepane hydrochloride
• 别名: 2-(3,4-Difluorophenyl)hexahydro-1H-azepine Hydrochoride

登记号

• PubChem SID: 162261574
• PubChem CID: 71316077

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.012445441
• LogD (pH = 7.4): 1.0178559
• Log P: 3.1717005
• 摩尔折射率: 56.152 cm^3
• 极化性: 21.495346 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D445935

A 2-substituted hexahydro azepine derivative.