[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methanamine

• ChemBase ID: 308785
• Molecular Formular: C9H7F2N3O
• Molecular Mass: 211.1681864
• Monoisotopic Mass: 211.0557183
• SMILES: c1(nc(no1)CN)c1c(F)cccc1F
• Canonical SMILES: NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C9H7F2N3O/c10-5-2-1-3-6(11)8(5)9-13-7(4-12)14-15-9/h1-3H,4,12H2
• InChIKey: DTUIHQZCUJWJDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methanamine
• IUPAC Traditional name: [5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methanamine
• Synonyms: 1-[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methanamine

Database IDs

• CAS Number: 1209962-86-6
• MDL Number: MFCD12198483

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19583459
• LogD (pH = 7.4): 1.4118638
• Log P: 1.7414274
• Molar Refractivity: 60.1926 cm^3
• Polarizability: 18.56612 Å^3
• Polar Surface Area: 64.94 Å^2