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

• ChemBase编号: 179105
• 分子式: C11H12F3N
• 平均质量: 215.2148896
• 单一同位素质量: 215.09218405
• SMILES: C1(CNC1)Cc1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)CC1CNC1)(F)F
• InChI: InChI=1S/C11H12F3N/c12-11(13,14)10-3-1-8(2-4-10)5-9-6-15-7-9/h1-4,9,15H,5-7H2
• InChIKey: LKQSQGRQJBWRGK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 937614-88-5
• PubChem SID: 164235015
• PubChem CID: 16780805

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.60084534
• LogD (pH = 7.4): -0.15420087
• Log P: 2.631101
• 摩尔折射率: 52.6759 cm^3
• 极化性: 19.454447 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 - T791405

A 3-aryl substituted Azetidine (A813000).