1-{2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl}-1-methylhydrazine

• ChemBase编号: 95803
• 分子式: C11H15F3N2O2
• 平均质量: 264.2442096
• 单一同位素质量: 264.10856239
• SMILES: N(CC(COc1cccc(c1)C(F)(F)F)O)(N)C
• Canonical SMILES: CN(CC(COc1cccc(c1)C(F)(F)F)O)N
• InChI: InChI=1S/C11H15F3N2O2/c1-16(15)6-9(17)7-18-10-4-2-3-8(5-10)11(12,13)14/h2-5,9,17H,6-7,15H2,1H3
• InChIKey: RZVDRMNHGUYJEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl}-1-methylhydrazine
• IUPAC传统名: 1-{2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl}-1-methylhydrazine
• 别名: 1-(1-methylhydrazino)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol

登记号

• MDL号: MFCD00126392
• PubChem SID: 162082452
• PubChem CID: 2780420

理论计算性质

• Acid pKa: 14.032251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65673137
• LogD (pH = 7.4): 1.0163404
• Log P: 1.023543
• 摩尔折射率: 61.6659 cm^3
• 极化性: 23.018036 Å^3
• 极化表面积: 58.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true