3-(2-amino-4-fluorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 282915
• Molecular Formular: C10H8F4N2O2
• Molecular Mass: 264.1763328
• Monoisotopic Mass: 264.05219039
• SMILES: N1(C(=O)OC(C(F)(F)F)C1)c1c(cc(cc1)F)N
• Canonical SMILES: Fc1ccc(c(c1)N)N1CC(OC1=O)C(F)(F)F
• InChI: InChI=1S/C10H8F4N2O2/c11-5-1-2-7(6(15)3-5)16-4-8(10(12,13)14)18-9(16)17/h1-3,8H,4,15H2
• InChIKey: ONLUQUUYZAHQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-4-fluorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(2-amino-4-fluorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one
• Synonyms: 3-(2-amino-4-fluorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one

Database IDs

• MDL Number: MFCD22196668
• PubChem SID: 180668446
• PubChem CID: 73994601

CALCULATED PROPERTIES

• Acid pKa: 19.892454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8513732
• LogD (pH = 7.4): 1.8514271
• Log P: 1.8514278
• Molar Refractivity: 53.7286 cm^3
• Polarizability: 19.427788 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.382

Product Information

• Purity: 95%