3-[(2,4-difluorophenyl)methyl]azetidine

• ChemBase编号: 167445
• 分子式: C10H11F2N
• 平均质量: 183.1978464
• 单一同位素质量: 183.0859558
• SMILES: C1(CNC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CC1CNC1
• InChI: InChI=1S/C10H11F2N/c11-9-2-1-8(10(12)4-9)3-7-5-13-6-7/h1-2,4,7,13H,3,5-6H2
• InChIKey: AROGWOXHPFKLRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,4-difluorophenyl)methyl]azetidine
• IUPAC传统名: 3-[(2,4-difluorophenyl)methyl]azetidine
• 别名: 3-[(2,4-Difluorophenyl)methyl]azetidine; 3-(2,4-difluorobenzyl)azetidine

登记号

• CAS号: 937625-45-1
• MDL号: MFCD09052838
• PubChem SID: 162261578
• PubChem CID: 16780333

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.1914335
• LogD (pH = 7.4): -0.69688916
• Log P: 2.0386565
• 摩尔折射率: 47.135 cm^3
• 极化性: 17.768957 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

分子性质

理化性质

• 疏水性(logP): 2.04

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - D445955

A 3-aryl substituted Azetidine (A813000) used in the preparation opioid receptor modulators.