3-[2-amino-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 282916
• Molecular Formular: C11H8F6N2O2
• Molecular Mass: 314.1838392
• Monoisotopic Mass: 314.04899683
• SMILES: N1(C(=O)OC(C(F)(F)F)C1)c1c(cc(C(F)(F)F)cc1)N
• Canonical SMILES: O=C1OC(CN1c1ccc(cc1N)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H8F6N2O2/c12-10(13,14)5-1-2-7(6(18)3-5)19-4-8(11(15,16)17)21-9(19)20/h1-3,8H,4,18H2
• InChIKey: MAETWFOZRUBOSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22056447
• PubChem SID: 180668447
• PubChem CID: 72127193

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.586489
• LogD (pH = 7.4): 2.5865731
• Log P: 2.5865743
• Molar Refractivity: 59.4859 cm^3
• Polarizability: 21.16924 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.332

Product Information

• Purity: 95%