2,2,2-trifluoroethyl N-(1,3-oxazol-4-yl)carbamate

• ChemBase ID: 286373
• Molecular Formular: C6H5F3N2O3
• Molecular Mass: 210.1107096
• Monoisotopic Mass: 210.02522669
• SMILES: n1c(NC(=O)OCC(F)(F)F)coc1
• Canonical SMILES: O=C(Nc1ncoc1)OCC(F)(F)F
• InChI: InChI=1S/C6H5F3N2O3/c7-6(8,9)2-14-5(12)11-4-1-13-3-10-4/h1,3H,2H2,(H,11,12)
• InChIKey: XHGFLJIRRDBAKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(1,3-oxazol-4-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(1,3-oxazol-4-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(1,3-oxazol-4-yl)carbamate

Database IDs

• MDL Number: MFCD21602795
• PubChem SID: 180671904
• PubChem CID: 72138061

CALCULATED PROPERTIES

• Acid pKa: 12.42595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3216923
• LogD (pH = 7.4): 1.3216885
• Log P: 1.3216925
• Molar Refractivity: 39.0176 cm^3
• Polarizability: 13.728637 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 0.758

Product Information

• Purity: 95%