3-(2-aminophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 282914
• Molecular Formular: C10H9F3N2O2
• Molecular Mass: 246.1858696
• Monoisotopic Mass: 246.0616122
• SMILES: N1(C(=O)OC(C(F)(F)F)C1)c1c(N)cccc1
• Canonical SMILES: O=C1OC(CN1c1ccccc1N)C(F)(F)F
• InChI: InChI=1S/C10H9F3N2O2/c11-10(12,13)8-5-15(9(16)17-8)7-4-2-1-3-6(7)14/h1-4,8H,5,14H2
• InChIKey: XVKHXGMAXKQROH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196667
• PubChem SID: 180668445
• PubChem CID: 73994600

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.708148
• LogD (pH = 7.4): 1.7087185
• Log P: 1.7087258
• Molar Refractivity: 53.5122 cm^3
• Polarizability: 19.517384 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 0.959

Product Information

• Purity: 95%