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

• ChemBase ID: 9578
• Molecular Formular: C8H12F3NO6
• Molecular Mass: 275.1791896
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• Synonyms: N-Trifluoroacetyl-D-glucosamine

Database IDs

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

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.996246
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.5756958
• LogD (pH = 7.4): -3.0181472
• Log P: -2.0882459
• Molar Refractivity: 48.0349 cm^3
• Polarizability: 19.236809 Å^3
• Polar Surface Area: 119.25 Å^2
• Rotatable Bonds: 3

PROPERTIES

Safety Information

• TSCA Listed: false