2-[3,5-bis(trifluoromethyl)phenyl]azetidine hydrochloride

• ChemBase编号: 162431
• 分子式: C11H10ClF6N
• 平均质量: 305.6472192
• 单一同位素质量: 305.04059633
• SMILES: C1CNC1c1cc(cc(c1)C(F)(F)F)C(F)(F)F.Cl
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)C1CCN1)(F)F.Cl
• InChI: InChI=1S/C11H9F6N.ClH/c12-10(13,14)7-3-6(9-1-2-18-9)4-8(5-7)11(15,16)17;/h3-5,9,18H,1-2H2;1H
• InChIKey: XRPGJJVPPPAYAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-bis(trifluoromethyl)phenyl]azetidine hydrochloride
• IUPAC传统名: 2-[3,5-bis(trifluoromethyl)phenyl]azetidine hydrochloride
• 别名: 2-[3,5-Bis(trifluoromethyl)phenyl]azetidine Hydrochloride

登记号

• PubChem SID: 162256566
• PubChem CID: 71314114

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.046566766
• LogD (pH = 7.4): 1.0453812
• Log P: 3.2354934
• 摩尔折射率: 53.82 cm^3
• 极化性: 19.244175 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 - B585480

A 2-aryl substituted Azetidine (A813000) derivative.