N,N-dimethyl-N'-{[2-(trifluoromethoxy)phenyl]methyl}methanimidamide

• ChemBase编号: 96386
• 分子式: C11H13F3N2O
• 平均质量: 246.2289296
• 单一同位素质量: 246.09799771
• SMILES: O(c1c(cccc1)C/N=C/N(C)C)C(F)(F)F
• Canonical SMILES: CN(/C=N/Cc1ccccc1OC(F)(F)F)C
• InChI: InChI=1S/C11H13F3N2O/c1-16(2)8-15-7-9-5-3-4-6-10(9)17-11(12,13)14/h3-6,8H,7H2,1-2H3
• InChIKey: KDGFCKNYXGAXCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-N'-{[2-(trifluoromethoxy)phenyl]methyl}methanimidamide
• IUPAC传统名: N,N-dimethyl-N'-{[2-(trifluoromethoxy)phenyl]methyl}methanimidamide
• 别名: N,N-dimethyl-N'-[2-(trifluoromethoxy)benzyl]iminoformamide

登记号

• MDL号: MFCD00108822
• PubChem SID: 162083035
• PubChem CID: 2781425

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4950445
• LogD (pH = 7.4): 0.55465716
• Log P: 2.9096873
• 摩尔折射率: 54.8035 cm^3
• 极化性: 21.395693 Å^3
• 极化表面积: 24.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true