N-{[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide

• ChemBase ID: 798922
• Molecular Formular: C12H12BrFN2O3
• Molecular Mass: 331.1376832
• Monoisotopic Mass: 330.00153247
• SMILES: CC(=O)NC[C@@H]1OC(=O)N(C1)c1cc(c(cc1)Br)F
• Canonical SMILES: CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)Br
• InChI: InChI=1S/C12H12BrFN2O3/c1-7(17)15-5-9-6-16(12(18)19-9)8-2-3-10(13)11(14)4-8/h2-4,9H,5-6H2,1H3,(H,15,17)/t9-/m0/s1
• InChIKey: SYSAYGFWQXJHBE-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide
• IUPAC Traditional name: N-{[(5S)-3-(4-bromo-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide
• Synonyms: (5S)-N-[3-(4-BROMO-3-FLUOROPHENYL)-2-OXOOXAZOLIDIN-5-YLMETHYL]ACETAMIDE

Database IDs

• CAS Number: 856677-05-9

CALCULATED PROPERTIES

• Acid pKa: 13.730103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5158728
• LogD (pH = 7.4): 1.5158727
• Log P: 1.5158728
• Molar Refractivity: 68.5945 cm^3
• Polarizability: 26.540655 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%