methyl({3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl})amine hydrochloride

• ChemBase编号: 172698
• 分子式: C17H19ClF3NO
• 平均质量: 345.7870696
• 单一同位素质量: 345.11072657
• SMILES: c1cccc(c1)C(CCNC)Oc1cccc(c1)C(F)(F)F.Cl
• Canonical SMILES: CNCCC(c1ccccc1)Oc1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C17H18F3NO.ClH/c1-21-11-10-16(13-6-3-2-4-7-13)22-15-9-5-8-14(12-15)17(18,19)20;/h2-9,12,16,21H,10-11H2,1H3;1H
• InChIKey: JCRCCLNIWABPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl})amine hydrochloride
• IUPAC传统名: methyl({3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl})amine hydrochloride
• 别名: N-Methyl-γ-[3-(trifluoromethyl)phenoxy]benzenepropanamine Hydrochloride; Meta Fluoxetine Hydrochloride

登记号

• CAS号: 79088-29-2
• PubChem SID: 164228608
• PubChem CID: 57369875

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.967355
• LogD (pH = 7.4): 1.8271408
• Log P: 4.1732197
• 摩尔折射率: 80.3675 cm^3
• 极化性: 30.43911 Å^3
• 极化表面积: 21.26 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 - M225820

Fluoxetine (F597100) meta isomer. Fluoxetine impurity.

参考文献

• Wong, D.T., et al.: J. Pharmacol. Experim. Therap., 193, 804 (1975)