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

• ChemBase编号: 179098
• 分子式: C10H11ClF3N
• 平均质量: 237.6492496
• 单一同位素质量: 237.0532117
• SMILES: C1CNC1c1cccc(c1)C(F)(F)F.Cl
• Canonical SMILES: FC(c1cccc(c1)C1CCN1)(F)F.Cl
• InChI: InChI=1S/C10H10F3N.ClH/c11-10(12,13)8-3-1-2-7(6-8)9-4-5-14-9;/h1-3,6,9,14H,4-5H2;1H
• InChIKey: CNZBKBSXFLAUQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(trifluoromethyl)phenyl]azetidine hydrochloride
• IUPAC传统名: 2-[3-(trifluoromethyl)phenyl]azetidine hydrochloride
• 别名: 2-[3-(Trifluoromethyl)phenyl]azetidine Hydrochloride

登记号

• PubChem SID: 164235008
• PubChem CID: 71752765

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.84889764
• LogD (pH = 7.4): 0.004126771
• Log P: 2.357645
• 摩尔折射率: 47.8463 cm^3
• 极化性: 17.70893 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 - T791330

A 2-aryl substituted Azetidine (A813000) derivative.