N,N-dimethyl-2-[2-(trifluoromethoxy)phenyl]benzamide

• ChemBase编号: 375938
• 分子式: C16H14F3NO2
• 平均质量: 309.2830696
• 单一同位素质量: 309.09766335
• SMILES: C(=O)(c1c(c2c(OC(F)(F)F)cccc2)cccc1)N(C)C
• Canonical SMILES: O=C(c1ccccc1c1ccccc1OC(F)(F)F)N(C)C
• InChI: InChI=1S/C16H14F3NO2/c1-20(2)15(21)13-9-4-3-7-11(13)12-8-5-6-10-14(12)22-16(17,18)19/h3-10H,1-2H3
• InChIKey: BFDVVCQXOMXKGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[2-(trifluoromethoxy)phenyl]benzamide
• IUPAC传统名: N,N-dimethyl-2-[2-(trifluoromethoxy)phenyl]benzamide
• 别名: N,N-dimethyl-2'-(trifluoromethoxy)biphenyl-2-carboxamide

理论计算性质

JChem

• 极化性: 29.471252 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.349575
• LogD (pH = 7.4): 4.349575
• Log P: 4.349575
• 摩尔折射率: 73.1363 cm^3

Provided by Chembridge

• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.67