(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

• ChemBase ID: 63542
• Molecular Formular: C12H9F6NO2
• Molecular Mass: 313.1957792
• Monoisotopic Mass: 313.05374785
• SMILES: FC(c1cc([C@H]2OC(=O)N[C@H]2C)cc(C(F)(F)F)c1)(F)F
• Canonical SMILES: C[C@@H]1NC(=O)O[C@@H]1c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H9F6NO2/c1-5-9(21-10(20)19-5)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18/h2-5,9H,1H3,(H,19,20)/t5-,9-/m0/s1
• InChIKey: OHIDCVTXTYVGRO-CDUCUWFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• Synonyms: (4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

Database IDs

• CAS Number: 875444-08-9
• MDL Number: MFCD16294904
• PubChem SID: 162029281
• PubChem CID: 23583229

CALCULATED PROPERTIES

• Acid pKa: 9.433613
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5976212
• LogD (pH = 7.4): 3.5941231
• Log P: 3.597666
• Molar Refractivity: 59.6662 cm^3
• Polarizability: 21.729725 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%