(E)-(2-aminoethoxy)({2-phenyl-1-[4-(trifluoromethyl)phenyl]ethylidene})amine

• ChemBase编号: 176674
• 分子式: C17H17F3N2O
• 平均质量: 322.3248896
• 单一同位素质量: 322.12929783
• SMILES: c1cc(ccc1/C(=N/OCCN)/Cc1ccccc1)C(F)(F)F
• Canonical SMILES: NCCO/N=C(/c1ccc(cc1)C(F)(F)F)\Cc1ccccc1
• InChI: InChI=1S/C17H17F3N2O/c18-17(19,20)15-8-6-14(7-9-15)16(22-23-11-10-21)12-13-4-2-1-3-5-13/h1-9H,10-12,21H2/b22-16+
• InChIKey: VXZVMQOMRJLTTR-CJLVFECKSA-N

名称和登记号

名称

• IUPAC标准名: (E)-(2-aminoethoxy)({2-phenyl-1-[4-(trifluoromethyl)phenyl]ethylidene})amine
• IUPAC传统名: (E)-(2-aminoethoxy)({2-phenyl-1-[4-(trifluoromethyl)phenyl]ethylidene})amine
• 别名: EP Impurity J; 2-Phenyl-1-[4-(trifluoromethyl)phenyl]ethane 2-(Aminoethyl)oxime(Fluvoxamine Impurity)

登记号

• CAS号: 1217241-15-0
• PubChem SID: 164232584
• PubChem CID: 71587950

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8917714
• LogD (pH = 7.4): 2.0857913
• Log P: 3.8335383
• 摩尔折射率: 83.4102 cm^3
• 极化性: 31.193655 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P337520

Fluvoxamine impurity.