4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine

• ChemBase编号: 22164
• 分子式: C13H15F3N2O2
• 平均质量: 288.2656096
• 单一同位素质量: 288.10856239
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1CCC(CC1)C)C(F)(F)F
• Canonical SMILES: CC1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C13H15F3N2O2/c1-9-4-6-17(7-5-9)11-3-2-10(13(14,15)16)8-12(11)18(19)20/h2-3,8-9H,4-7H2,1H3
• InChIKey: JIKFZZJFHJXBMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
• IUPAC传统名: 4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
• 别名: 4-Methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine; 1-[2-Nitro-4-(trifluoromethyl)phenyl]-4-methylpiperidine

登记号

• MDL号: MFCD09027734
• PubChem SID: 160985471
• PubChem CID: 26597740

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0364766
• LogD (pH = 7.4): 4.036507
• Log P: 4.0365076
• 摩尔折射率: 70.4756 cm^3
• 极化性: 24.8632 Å^3
• 极化表面积: 49.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 38°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false