3-(2,4,6-trifluorophenyl)-1,2-oxazol-5-amine

• ChemBase ID: 245738
• Molecular Formular: C9H5F3N2O
• Molecular Mass: 214.1440096
• Monoisotopic Mass: 214.03539745
• SMILES: c1(c2c(cc(cc2F)F)F)cc(on1)N
• Canonical SMILES: Nc1onc(c1)c1c(F)cc(cc1F)F
• InChI: InChI=1S/C9H5F3N2O/c10-4-1-5(11)9(6(12)2-4)7-3-8(13)15-14-7/h1-3H,13H2
• InChIKey: WZZRFNWFPYULIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4,6-trifluorophenyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(2,4,6-trifluorophenyl)-1,2-oxazol-5-amine
• Synonyms: 3-(2,4,6-trifluorophenyl)-1,2-oxazol-5-amine

Database IDs

• MDL Number: MFCD21162222
• PubChem SID: 164301648
• PubChem CID: 65098809

CALCULATED PROPERTIES

• Acid pKa: 15.64013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0593278
• LogD (pH = 7.4): 2.0593376
• Log P: 2.0593379
• Molar Refractivity: 46.8671 cm^3
• Polarizability: 17.630781 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.317

Product Information

• Purity: 95%