N-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-2,2-dimethylpropanamide

• ChemBase编号: 42584
• 分子式: C13H12ClF6NO
• 平均质量: 347.6838992
• 单一同位素质量: 347.05116101
• SMILES: C(=O)(C(CCl)(C)C)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: ClCC(C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C
• InChI: InChI=1S/C13H12ClF6NO/c1-11(2,6-14)10(22)21-9-4-7(12(15,16)17)3-8(5-9)13(18,19)20/h3-5H,6H2,1-2H3,(H,21,22)
• InChIKey: YFRQAWZFVGSRLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-2,2-dimethylpropanamide
• IUPAC传统名: N-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-2,2-dimethylpropanamide
• 别名: N-[3,5-Bis(trifluoromethyl)phenyl]-3-chloro-2,2-dimethylpropanamide; N-[3,5-Bis(trifluoromethyl)phenyl]-3-chloro-2,2-dimethylpropionamide 97%

登记号

• MDL号: MFCD00793437
• PubChem SID: 162047347
• PubChem CID: 2773229

理论计算性质

• Acid pKa: 13.387545
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.84001
• LogD (pH = 7.4): 4.8400097
• Log P: 4.84001
• 摩尔折射率: 71.3965 cm^3
• 极化性: 25.309078 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 119 - 121 °C; 119-121°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: >95%