3-[2-nitro-4-(trifluoromethyl)phenoxymethyl]pyrrolidine hydrochloride

• ChemBase编号: 46838
• 分子式: C12H14ClF3N2O3
• 平均质量: 326.6993696
• 单一同位素质量: 326.06450466
• SMILES: [N+](=O)(c1cc(C(F)(F)F)ccc1OCC1CNCC1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1OCC1CNCC1)C(F)(F)F.Cl
• InChI: InChI=1S/C12H13F3N2O3.ClH/c13-12(14,15)9-1-2-11(10(5-9)17(18)19)20-7-8-3-4-16-6-8;/h1-2,5,8,16H,3-4,6-7H2;1H
• InChIKey: KDVHXTYKJBGIGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-nitro-4-(trifluoromethyl)phenoxymethyl]pyrrolidine hydrochloride
• IUPAC传统名: 3-[2-nitro-4-(trifluoromethyl)phenoxymethyl]pyrrolidine hydrochloride
• 别名: 3-{[2-Nitro-4-(trifluoromethyl)phenoxy]-methyl}pyrrolidine hydrochloride

登记号

• MDL号: MFCD13560725
• PubChem SID: 162051601
• PubChem CID: 53409607

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9048189
• LogD (pH = 7.4): -0.7462088
• Log P: 2.3347542
• 摩尔折射率: 66.0942 cm^3
• 极化性: 24.17211 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false