2,2,2-trifluoroethyl N-(5-methyl-1,2-oxazol-3-yl)carbamate

• ChemBase ID: 251966
• Molecular Formular: C7H7F3N2O3
• Molecular Mass: 224.1372896
• Monoisotopic Mass: 224.04087675
• SMILES: c1(noc(c1)C)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1noc(c1)C)OCC(F)(F)F
• InChI: InChI=1S/C7H7F3N2O3/c1-4-2-5(12-15-4)11-6(13)14-3-7(8,9)10/h2H,3H2,1H3,(H,11,12,13)
• InChIKey: UVBWNZYCADZTSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(5-methyl-1,2-oxazol-3-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(5-methyl-1,2-oxazol-3-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 5-methylisoxazol-3-ylcarbamate

Database IDs

• MDL Number: MFCD07841694
• PubChem SID: 164307876
• PubChem CID: 8902207

CALCULATED PROPERTIES

• Acid pKa: 12.391193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9439076
• LogD (pH = 7.4): 1.9439036
• Log P: 1.9439079
• Molar Refractivity: 44.8999 cm^3
• Polarizability: 15.406929 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.803

Product Information

• Purity: 95%