2-(dimethylamino)-2-(3-fluorophenyl)-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 727654
• 分子式: C18H18F4N2O
• 平均质量: 354.3419328
• 单一同位素质量: 354.13552609
• SMILES: C(c1cc(CNC(=O)C(c2cc(F)ccc2)N(C)C)ccc1)(F)(F)F
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H18F4N2O/c1-24(2)16(13-6-4-8-15(19)10-13)17(25)23-11-12-5-3-7-14(9-12)18(20,21)22/h3-10,16H,11H2,1-2H3,(H,23,25)
• InChIKey: IVALEYAABRTFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[3-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.030763
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3481276
• LogD (pH = 7.4): 3.6458166
• Log P: 3.766339
• 摩尔折射率: 87.9522 cm^3
• 极化性: 32.596195 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.89
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6