1-(2,4-dimethylphenoxy)-3-[(4,4,4-trifluorobutan-2-yl)amino]propan-2-ol

• ChemBase编号: 408656
• 分子式: C15H22F3NO2
• 平均质量: 305.3358896
• 单一同位素质量: 305.16026361
• SMILES: C(CC(NCC(COc1c(cc(cc1)C)C)O)C)(F)(F)F
• Canonical SMILES: OC(COc1ccc(cc1C)C)CNC(CC(F)(F)F)C
• InChI: InChI=1S/C15H22F3NO2/c1-10-4-5-14(11(2)6-10)21-9-13(20)8-19-12(3)7-15(16,17)18/h4-6,12-13,19-20H,7-9H2,1-3H3
• InChIKey: XKTIWABYXSGJJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylphenoxy)-3-[(4,4,4-trifluorobutan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-(2,4-dimethylphenoxy)-3-[(4,4,4-trifluorobutan-2-yl)amino]propan-2-ol
• 别名: 1-(2,4-dimethylphenoxy)-3-[(3,3,3-trifluoro-1-methylpropyl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.087567
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.14827387
• LogD (pH = 7.4): 1.7857969
• Log P: 3.1564133
• 摩尔折射率: 75.6112 cm^3
• 极化性: 28.801947 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -2.57
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8