1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azepane

• ChemBase编号: 95271
• 分子式: C13H14ClF3N2O2
• 平均质量: 322.7106696
• 单一同位素质量: 322.06959004
• SMILES: [N+](=O)(c1c(cc(c(c1)C(F)(F)F)Cl)N1CCCCCC1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(c(cc1N1CCCCCC1)Cl)C(F)(F)F
• InChI: InChI=1S/C13H14ClF3N2O2/c14-10-8-11(18-5-3-1-2-4-6-18)12(19(20)21)7-9(10)13(15,16)17/h7-8H,1-6H2
• InChIKey: LJEAGBNLQNOMQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azepane
• IUPAC传统名: 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azepane
• 别名: 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azepane

登记号

• MDL号: MFCD01569664
• PubChem SID: 162081921
• PubChem CID: 2779473

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7980986
• LogD (pH = 7.4): 4.798102
• Log P: 4.798102
• 摩尔折射率: 75.3328 cm^3
• 极化性: 26.863993 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