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

• ChemBase编号: 47418
• 分子式: C13H16ClF3N2O3
• 平均质量: 340.7259496
• 单一同位素质量: 340.08015472
• SMILES: [N+](=O)(c1cc(C(F)(F)F)ccc1OCC1CNCCC1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1OCC1CCCNC1)C(F)(F)F.Cl
• InChI: InChI=1S/C13H15F3N2O3.ClH/c14-13(15,16)10-3-4-12(11(6-10)18(19)20)21-8-9-2-1-5-17-7-9;/h3-4,6,9,17H,1-2,5,7-8H2;1H
• InChIKey: JBJLDTZGXFIDNM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13561276
• PubChem SID: 162052181
• PubChem CID: 53409605

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4425643
• LogD (pH = 7.4): 0.21502334
• Log P: 2.7793229
• 摩尔折射率: 70.6952 cm^3
• 极化性: 25.97167 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