2,2,2-trifluoroethyl N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamate

• ChemBase ID: 264753
• Molecular Formular: C12H11F3N2O4
• Molecular Mass: 304.2219496
• Monoisotopic Mass: 304.0670915
• SMILES: N1(C(=O)OCC1)c1cc(NC(=O)OCC(F)(F)F)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCOC1=O)OCC(F)(F)F
• InChI: InChI=1S/C12H11F3N2O4/c13-12(14,15)7-21-10(18)16-8-2-1-3-9(6-8)17-4-5-20-11(17)19/h1-3,6H,4-5,7H2,(H,16,18)
• InChIKey: NFRIQXBNNFDOKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]carbamate

Database IDs

• MDL Number: MFCD16039989
• PubChem SID: 164320663
• PubChem CID: 47002278

CALCULATED PROPERTIES

• Acid pKa: 12.886397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.334886
• LogD (pH = 7.4): 2.334885
• Log P: 2.334886
• Molar Refractivity: 65.6282 cm^3
• Polarizability: 24.07161 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 1.405

Product Information

• Purity: 95%