2-[4-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethylbenzamide

• ChemBase编号: 696616
• 分子式: C16H13F4NO
• 平均质量: 311.2741328
• 单一同位素质量: 311.09332692
• SMILES: c1(C(F)(F)F)cc(c2c(C(=O)N(C)C)cccc2)ccc1F
• Canonical SMILES: O=C(c1ccccc1c1ccc(c(c1)C(F)(F)F)F)N(C)C
• InChI: InChI=1S/C16H13F4NO/c1-21(2)15(22)12-6-4-3-5-11(12)10-7-8-14(17)13(9-10)16(18,19)20/h3-9H,1-2H3
• InChIKey: ABBPAXCHTGPQQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethylbenzamide
• IUPAC传统名: 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N,N-dimethylbenzamide
• 别名: 4'-fluoro-N,N-dimethyl-3'-(trifluoromethyl)biphenyl-2-carboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.939014
• LogD (pH = 7.4): 3.939014
• Log P: 3.939014
• 摩尔折射率: 76.2561 cm^3
• 极化性: 28.487118 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.88
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3