2-(2,4-dimethylphenoxy)-3,3,3-trifluoropropan-1-amine

• ChemBase编号: 808819
• 分子式: C11H14F3NO
• 平均质量: 233.2301696
• 单一同位素质量: 233.10274873
• SMILES: NCC(C(F)(F)F)Oc1c(cc(cc1)C)C
• Canonical SMILES: NCC(C(F)(F)F)Oc1ccc(cc1C)C
• InChI: InChI=1S/C11H14F3NO/c1-7-3-4-9(8(2)5-7)16-10(6-15)11(12,13)14/h3-5,10H,6,15H2,1-2H3
• InChIKey: MJEBZMIPWYWUSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethylphenoxy)-3,3,3-trifluoropropan-1-amine
• IUPAC传统名: 2-(2,4-dimethylphenoxy)-3,3,3-trifluoropropan-1-amine
• 别名: 2-(2,4-DIMETHYL-PHENOXY)-3,3,3-TRIFLUORO-PROPYLAMINE

理论计算性质

• Acid pKa: 18.86898
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.14541988
• LogD (pH = 7.4): 1.4303582
• Log P: 3.0602968
• 摩尔折射率: 55.6737 cm^3
• 极化性: 20.847343 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%