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

• ChemBase ID: 264723
• Molecular Formular: C8H9F3N2O3
• Molecular Mass: 238.1638696
• Monoisotopic Mass: 238.05652682
• SMILES: c1(nc(c(o1)C)C)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1oc(c(n1)C)C)OCC(F)(F)F
• InChI: InChI=1S/C8H9F3N2O3/c1-4-5(2)16-6(12-4)13-7(14)15-3-8(9,10)11/h3H2,1-2H3,(H,12,13,14)
• InChIKey: XVTVVAWOLRAVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(dimethyl-1,3-oxazol-2-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(dimethyl-1,3-oxazol-2-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl N-(4,5-dimethyl-1,3-oxazol-2-yl)carbamate

Database IDs

• MDL Number: MFCD22578750
• PubChem SID: 164320633
• PubChem CID: 71758726

CALCULATED PROPERTIES

• Acid pKa: 11.669106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7424151
• LogD (pH = 7.4): 1.7423942
• Log P: 1.7424164
• Molar Refractivity: 47.9186 cm^3
• Polarizability: 17.09615 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.246

Product Information

• Purity: 95%