{2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl}(methyl)amine

• ChemBase编号: 263021
• 分子式: C11H14F3NO2
• 平均质量: 249.2295696
• 单一同位素质量: 249.09766335
• SMILES: C(c1c(OCC(O)CNC)cccc1)(F)(F)F
• Canonical SMILES: CNCC(COc1ccccc1C(F)(F)F)O
• InChI: InChI=1S/C11H14F3NO2/c1-15-6-8(16)7-17-10-5-3-2-4-9(10)11(12,13)14/h2-5,8,15-16H,6-7H2,1H3
• InChIKey: BYKGDONZKFTWKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl}(methyl)amine
• IUPAC传统名: {2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl}(methyl)amine
• 别名: {2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl}(methyl)amine

登记号

• MDL号: MFCD11135144
• PubChem SID: 164318931
• PubChem CID: 43188035

理论计算性质

• Acid pKa: 14.088831
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4732045
• LogD (pH = 7.4): -0.37271798
• Log P: 1.6986847
• 摩尔折射率: 57.1818 cm^3
• 极化性: 21.67559 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 124 - 127°C
• 疏水性(logP): 1.869

产品相关信息

• 纯度: 95%