2-[3-(trifluoromethyl)phenyl]azepane hydrochloride

• ChemBase编号: 169929
• 分子式: C13H17ClF3N
• 平均质量: 279.7289896
• 单一同位素质量: 279.10016189
• SMILES: Cl.C1CCCNC(C1)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)C1CCCCCN1)(F)F.Cl
• InChI: InChI=1S/C13H16F3N.ClH/c14-13(15,16)11-6-4-5-10(9-11)12-7-2-1-3-8-17-12;/h4-6,9,12,17H,1-3,7-8H2;1H
• InChIKey: NFKPRZPZIJHIFK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162264061
• PubChem CID: 71317228

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.5538004
• LogD (pH = 7.4): 1.3665935
• Log P: 3.764145
• 摩尔折射率: 61.6929 cm^3
• 极化性: 23.160284 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H294175

A 2-substituted hexahydro azepine derivative.