3,4,5-trifluoro-N'-hydroxybenzene-1-carboximidamide

• ChemBase编号: 240529
• 分子式: C7H5F3N2O
• 平均质量: 190.1226096
• 单一同位素质量: 190.03539745
• SMILES: c1(c(cc(/C(=N/O)/N)cc1F)F)F
• Canonical SMILES: O/N=C(/c1cc(F)c(c(c1)F)F)\N
• InChI: InChI=1S/C7H5F3N2O/c8-4-1-3(7(11)12-13)2-5(9)6(4)10/h1-2,13H,(H2,11,12)
• InChIKey: XISYIMDGWUAPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,5-trifluoro-N'-hydroxybenzene-1-carboximidamide
• IUPAC传统名: 3,4,5-trifluoro-N'-hydroxybenzenecarboximidamide
• 别名: 3,4,5-trifluoro-N'-hydroxybenzene-1-carboximidamide

登记号

• MDL号: MFCD07772788
• PubChem SID: 164296439
• PubChem CID: 9646277

理论计算性质

• Acid pKa: 8.79461
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3064692
• LogD (pH = 7.4): 1.3011261
• Log P: 1.3186383
• 摩尔折射率: 39.7294 cm^3
• 极化性: 14.1319275 Å^3
• 极化表面积: 58.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.313

产品相关信息

• 纯度: 95%