2,2,2-trifluoro-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase编号: 9578
• 分子式: C8H12F3NO6
• 平均质量: 275.1791896
• 单一同位素质量: 275.06167177
• SMILES: C1(C(C(OC(C1O)CO)O)NC(=O)C(F)(F)F)O
• Canonical SMILES: OCC1OC(O)C(C(C1O)O)NC(=O)C(F)(F)F
• InChI: InChI=1S/C8H12F3NO6/c9-8(10,11)7(17)12-3-5(15)4(14)2(1-13)18-6(3)16/h2-6,13-16H,1H2,(H,12,17)
• InChIKey: ZXNYUXIMAXVSFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC传统名: 2,2,2-trifluoro-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• 别名: N-Trifluoroacetyl-D-glucosamine

登记号

• CAS号: 36875-26-0
• MDL号: MFCD00059807
• PubChem SID: 160972885
• PubChem CID: 286287

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 4.996246
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -2.5756958
• LogD (pH = 7.4): -3.0181472
• Log P: -2.0882459
• 摩尔折射率: 48.0349 cm^3
• 极化性: 19.236809 Å^3
• 极化表面积: 119.25 Å^2
• 可自由旋转的化学键: 3

分子性质

安全信息

• TSCA收录: false