[2-(3-fluorobenzoyl)-4-nitrophenyl]methanamine

• ChemBase编号: 94239
• 分子式: C14H11FN2O3
• 平均质量: 274.2471432
• 单一同位素质量: 274.07537044
• SMILES: O=C(c1cc(ccc1CN)[N+](=O)[O-])c1cc(ccc1)F
• Canonical SMILES: NCc1ccc(cc1C(=O)c1cccc(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C14H11FN2O3/c15-11-3-1-2-9(6-11)14(18)13-7-12(17(19)20)5-4-10(13)8-16/h1-7H,8,16H2
• InChIKey: NFXXUHCKUWWZNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-fluorobenzoyl)-4-nitrophenyl]methanamine
• IUPAC传统名: [2-(3-fluorobenzoyl)-4-nitrophenyl]methanamine
• 别名: 2'-Fluoro-2-methylamino-5-nitrobenzophenone

登记号

• MDL号: MFCD09258922
• PubChem SID: 162080894
• PubChem CID: 26985068

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11513744
• LogD (pH = 7.4): 1.4374869
• Log P: 2.6410534
• 摩尔折射率: 72.648 cm^3
• 极化性: 26.89566 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true