(Z)-N-{1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethylidene}hydroxylamine

• ChemBase编号: 256659
• 分子式: C11H12F3NO3
• 平均质量: 263.2130896
• 单一同位素质量: 263.07692791
• SMILES: C(COc1c(cc(/C(=N\O)/C)cc1)OC)(F)(F)F
• Canonical SMILES: O/N=C(\c1ccc(c(c1)OC)OCC(F)(F)F)/C
• InChI: InChI=1S/C11H12F3NO3/c1-7(15-16)8-3-4-9(10(5-8)17-2)18-6-11(12,13)14/h3-5,16H,6H2,1-2H3/b15-7-
• InChIKey: IWOCXHLWPPMDCS-CHHVJCJISA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N-{1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethylidene}hydroxylamine
• IUPAC传统名: (Z)-N-{1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethylidene}hydroxylamine
• 别名: (1Z)-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethanone oxime

登记号

• MDL号: MFCD09934649
• PubChem SID: 164312569
• PubChem CID: 28183899

理论计算性质

• Acid pKa: 7.813788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1780035
• LogD (pH = 7.4): 2.039171
• Log P: 2.180127
• 摩尔折射率: 58.659 cm^3
• 极化性: 21.755184 Å^3
• 极化表面积: 51.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.289

产品相关信息

• 纯度: 95%