4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]morpholine

• ChemBase编号: 95268
• 分子式: C11H10ClF3N2O3
• 平均质量: 310.6569096
• 单一同位素质量: 310.03320453
• SMILES: [N+](=O)(c1c(cc(c(c1)C(F)(F)F)Cl)N1CCOCC1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(c(cc1N1CCOCC1)Cl)C(F)(F)F
• InChI: InChI=1S/C11H10ClF3N2O3/c12-8-6-9(16-1-3-20-4-2-16)10(17(18)19)5-7(8)11(13,14)15/h5-6H,1-4H2
• InChIKey: SLNXEZONKBFODJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]morpholine
• IUPAC传统名: 4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]morpholine
• 别名: 4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]morpholine

登记号

• MDL号: MFCD01569662
• PubChem SID: 162081918
• PubChem CID: 2779467

理论计算性质

• 极化性: 24.071367 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2846665
• LogD (pH = 7.4): 3.2846665
• Log P: 3.2846665
• 摩尔折射率: 67.6643 cm^3