2-{4-[2-(trifluoromethyl)morpholine-4-carbonyl]phenyl}ethan-1-amine

• ChemBase编号: 579629
• 分子式: C14H17F3N2O2
• 平均质量: 302.2921896
• 单一同位素质量: 302.12421245
• SMILES: N1(C(=O)c2ccc(cc2)CCN)CC(C(F)(F)F)OCC1
• Canonical SMILES: NCCc1ccc(cc1)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O2/c15-14(16,17)12-9-19(7-8-21-12)13(20)11-3-1-10(2-4-11)5-6-18/h1-4,12H,5-9,18H2
• InChIKey: XNHNCVVOKYXDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(trifluoromethyl)morpholine-4-carbonyl]phenyl}ethan-1-amine
• IUPAC传统名: 2-{4-[2-(trifluoromethyl)morpholine-4-carbonyl]phenyl}ethanamine
• 别名: 2-(4-{[2-(trifluoromethyl)-4-morpholinyl]carbonyl}phenyl)ethanamine

理论计算性质

JChem

• 极化性: 26.805765 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5252485
• LogD (pH = 7.4): -0.78410935
• Log P: 1.4820307
• 摩尔折射率: 72.353 cm^3

Provided by Chembridge

• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.92