1-(5-chloro-2-{[(4-methoxyphenyl)methyl]amino}phenyl)-2,2,2-trifluoroethan-1-one

• ChemBase编号: 172887
• 分子式: C16H13ClF3NO2
• 平均质量: 343.7281296
• 单一同位素质量: 343.058691
• SMILES: c1(ccc(c(c1)C(=O)C(F)(F)F)NCc1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)CNc1ccc(cc1C(=O)C(F)(F)F)Cl
• InChI: InChI=1S/C16H13ClF3NO2/c1-23-12-5-2-10(3-6-12)9-21-14-7-4-11(17)8-13(14)15(22)16(18,19)20/h2-8,21H,9H2,1H3
• InChIKey: BLTYAJPHEPYMJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-{[(4-methoxyphenyl)methyl]amino}phenyl)-2,2,2-trifluoroethan-1-one
• IUPAC传统名: 1-(5-chloro-2-{[(4-methoxyphenyl)methyl]amino}phenyl)-2,2,2-trifluoroethanone
• 别名: 1-[5-Chloro-2-[[(4-methoxyphenyl)methyl]amino]phenyl]-2,2,2-trifluoroethanone; N-(4-Methoxybenzyl)-4-chloro-2-(trifluoroacetyl)aniline

登记号

• CAS号: 173676-54-5
• PubChem SID: 164228797
• PubChem CID: 11089189

理论计算性质

• Acid pKa: 16.20673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.956829
• LogD (pH = 7.4): 4.956846
• Log P: 4.9568467
• 摩尔折射率: 83.5454 cm^3
• 极化性: 30.331743 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DCM; Ethyl Acetate,
• 外观: Yellow Solid
• 熔点: 82-84°C

详细说明

Toronto Research Chemicals - M261068

An intermediate in the synthesis of ent Efavirenz (E425000).

参考文献

• Tucker, T., et al.: J. Med. Chem., 37, 2437 (1994)
• Young, S., et al.: Antimicrob. Agents Chemother., 39, 2602 (1994)
• Quinn, T., et al.: Lancet, 348, 99 (1994)