3-{[2-(trifluoromethoxy)phenyl]methyl}azetidine

• ChemBase编号: 179081
• 分子式: C11H12F3NO
• 平均质量: 231.2142896
• 单一同位素质量: 231.08709867
• SMILES: C1(CNC1)Cc1ccccc1OC(F)(F)F
• Canonical SMILES: FC(Oc1ccccc1CC1CNC1)(F)F
• InChI: InChI=1S/C11H12F3NO/c12-11(13,14)16-10-4-2-1-3-9(10)5-8-6-15-7-8/h1-4,8,15H,5-7H2
• InChIKey: NEDWFNVNEMWMIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(trifluoromethoxy)phenyl]methyl}azetidine
• IUPAC传统名: 3-{[2-(trifluoromethoxy)phenyl]methyl}azetidine
• 别名: 3-[[(2-Trifluoromethoxy)phenyl]methyl]azetidine

登记号

• CAS号: 937612-31-2
• PubChem SID: 164234991
• PubChem CID: 16780445

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.046141636
• LogD (pH = 7.4): 0.4381423
• Log P: 3.184364
• 摩尔折射率: 49.7725 cm^3
• 极化性: 20.22387 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T790940

A 3-aryl substituted Azetidine (A813000).