3-(3-aminopyridin-2-yl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 282917
• Molecular Formular: C9H8F3N3O2
• Molecular Mass: 247.1739296
• Monoisotopic Mass: 247.05686117
• SMILES: N1(C(=O)OC(C1)C(F)(F)F)c1ncccc1N
• Canonical SMILES: O=C1OC(CN1c1ncccc1N)C(F)(F)F
• InChI: InChI=1S/C9H8F3N3O2/c10-9(11,12)6-4-15(8(16)17-6)7-5(13)2-1-3-14-7/h1-3,6H,4,13H2
• InChIKey: IXFZGYGANBMQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196669
• PubChem SID: 180668448
• PubChem CID: 73994602

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0850857
• LogD (pH = 7.4): 1.0855056
• Log P: 1.0855108
• Molar Refractivity: 51.6688 cm^3
• Polarizability: 18.751003 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.362

Product Information

• Purity: 95%