5-(difluoromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole

• ChemBase ID: 268455
• Molecular Formular: C9H5F2N3O3
• Molecular Mass: 241.1511064
• Monoisotopic Mass: 241.02989748
• SMILES: n1c(onc1c1ccc([N+](=O)[O-])cc1)C(F)F
• Canonical SMILES: FC(c1onc(n1)c1ccc(cc1)[N+](=O)[O-])F
• InChI: InChI=1S/C9H5F2N3O3/c10-7(11)9-12-8(13-17-9)5-1-3-6(4-2-5)14(15)16/h1-4,7H
• InChIKey: HWILFGCWJOJUHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(difluoromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(difluoromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
• Synonyms: 5-(difluoromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD06195447
• PubChem SID: 164324365
• PubChem CID: 19582836

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5922863
• LogD (pH = 7.4): 2.5922863
• Log P: 2.5922863
• Molar Refractivity: 63.9894 cm^3
• Polarizability: 19.184616 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.539

Product Information

• Purity: 95%