N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 6619
• 分子式: C9H7F3N2O3
• 平均质量: 248.1586896
• 单一同位素质量: 248.04087675
• SMILES: c1c([N+](=O)[O-])c(cc(c1)NC(=O)C)C(F)(F)F
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C9H7F3N2O3/c1-5(15)13-6-2-3-8(14(16)17)7(4-6)9(10,11)12/h2-4H,1H3,(H,13,15)
• InChIKey: MIHJCLQINRFOLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide
• 别名: 4-Nitro-3-(trifluoromethyl)acetanilide; 3-(Trifluoromethyl)-4-nitroacetanilide; NSC 60254; α,α,α-Trifluoro-4'-nitro-m-acetotoluidide; 4'-Nitro-3'-(trifluoromethyl)acetanilide; N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide; 5-Acetamido-2-nitrobenzotrifluoride; 4'-Nitro-3'-(trifluoromethyl)acetanilide 97%

登记号

• CAS号: 393-12-4
• MDL号: MFCD00017994
• PubChem SID: 160969926
• PubChem CID: 246769

理论计算性质

• Acid pKa: 13.435684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0287888
• LogD (pH = 7.4): 2.0287886
• Log P: 2.0287888
• 摩尔折射率: 54.2194 cm^3
• 极化性: 18.572206 Å^3
• 极化表面积: 74.92 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: 108-109°C

安全信息

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

产品相关信息

• 纯度: 97%

详细说明

Toronto Research Chemicals - N587300

4’-Nitro-3’-(trifluoromethyl)acetanilide is a metabolite of the nonsteroidal antiandrogen drug, Flutamide (F598850).

参考文献

• Kang, P. et al.: Drug Metab. Dispos., 36, 1425 (2008)
• Takashima, E. et al.: Biol. Pharmac. Bull., 26, 1455 (2008)
• Katchen, B. et al.: J. Invest. Dermatol., 66, 379 (2008)