3-{[4-(trifluoromethoxy)phenyl]methyl}azetidine

• ChemBase编号: 179082
• 分子式: C11H12F3NO
• 平均质量: 231.2142896
• 单一同位素质量: 231.08709867
• SMILES: C1(CNC1)Cc1ccc(cc1)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)CC1CNC1)(F)F
• InChI: InChI=1S/C11H12F3NO/c12-11(13,14)16-10-3-1-8(2-4-10)5-9-6-15-7-9/h1-4,9,15H,5-7H2
• InChIKey: VLKLWKNAFARLJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(trifluoromethoxy)phenyl]methyl}azetidine
• IUPAC传统名: 3-{[4-(trifluoromethoxy)phenyl]methyl}azetidine
• 别名: 3-[[(4-Trifluoromethoxy)phenyl]methyl]azetidine

登记号

• CAS号: 937621-11-9
• PubChem SID: 164234992
• PubChem CID: 16780150

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.047807902
• LogD (pH = 7.4): 0.3926207
• Log P: 3.184364
• 摩尔折射率: 49.7725 cm^3
• 极化性: 20.222435 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 - T790945

A 3-aryl substituted Azetidine (A813000).