3,3,3-trifluoro-2-(4-fluoro-2-methylphenoxy)propan-1-amine

• ChemBase编号: 808852
• 分子式: C10H11F4NO
• 平均质量: 237.1940528
• 单一同位素质量: 237.07767686
• SMILES: NCC(C(F)(F)F)Oc1c(cc(cc1)F)C
• Canonical SMILES: NCC(C(F)(F)F)Oc1ccc(cc1C)F
• InChI: InChI=1S/C10H11F4NO/c1-6-4-7(11)2-3-8(6)16-9(5-15)10(12,13)14/h2-4,9H,5,15H2,1H3
• InChIKey: FRYFIAJURZHJFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-2-(4-fluoro-2-methylphenoxy)propan-1-amine
• IUPAC传统名: 3,3,3-trifluoro-2-(4-fluoro-2-methylphenoxy)propan-1-amine
• 别名: 3,3,3-TRIFLUORO-2-(4-FLUORO-2-METHYL-PHENOXY)-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): -0.22529957
• LogD (pH = 7.4): 1.0596387
• Log P: 2.6895773
• 摩尔折射率: 50.8489 cm^3
• 极化性: 18.968952 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%