N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-methoxy-2-methylpropanamide

• ChemBase编号: 497091
• 分子式: C13H15F4NO2
• 平均质量: 293.2573128
• 单一同位素质量: 293.10389161
• SMILES: C(c1cc(c(cc1)F)CNC(=O)C(OC)(C)C)(F)(F)F
• Canonical SMILES: COC(C(=O)NCc1cc(ccc1F)C(F)(F)F)(C)C
• InChI: InChI=1S/C13H15F4NO2/c1-12(2,20-3)11(19)18-7-8-6-9(13(15,16)17)4-5-10(8)14/h4-6H,7H2,1-3H3,(H,18,19)
• InChIKey: GLLMLLYOVNFOIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-methoxy-2-methylpropanamide
• IUPAC传统名: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-methoxy-2-methylpropanamide
• 别名: N-[2-fluoro-5-(trifluoromethyl)benzyl]-2-methoxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.477808
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7658195
• LogD (pH = 7.4): 2.7657876
• Log P: 2.7658198
• 摩尔折射率: 65.8259 cm^3
• 极化性: 24.264053 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.07
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5