2-{[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetic acid

• ChemBase编号: 37882
• 分子式: C13H8F4N2O2S
• 平均质量: 332.2734328
• 单一同位素质量: 332.02426139
• SMILES: c1(nc(C(F)(F)F)cc(n1)c1ccc(cc1)F)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc(cc(n1)c1ccc(cc1)F)C(F)(F)F
• InChI: InChI=1S/C13H8F4N2O2S/c14-8-3-1-7(2-4-8)9-5-10(13(15,16)17)19-12(18-9)22-6-11(20)21/h1-5H,6H2,(H,20,21)
• InChIKey: JZKJDPSBWUHXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetic acid
• IUPAC传统名: {[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetic acid
• 别名: {[4-(4-Fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]thio}acetic acid

登记号

• MDL号: MFCD02735802
• PubChem SID: 161001189
• PubChem CID: 787735

理论计算性质

• Acid pKa: 3.5197868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9892831
• LogD (pH = 7.4): 0.59318596
• Log P: 3.9628644
• 摩尔折射率: 72.2417 cm^3
• 极化性: 27.690905 Å^3
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false