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

• ChemBase ID: 121100
• Molecular Formular: C9H8ClF2N3O
• Molecular Mass: 247.6291264
• Monoisotopic Mass: 247.03239601
• SMILES: c1(nc(on1)CN)c1c(cc(cc1)F)F.Cl
• Canonical SMILES: NCc1onc(n1)c1ccc(cc1F)F.Cl
• InChI: InChI=1S/C9H7F2N3O.ClH/c10-5-1-2-6(7(11)3-5)9-13-8(4-12)15-14-9;/h1-3H,4,12H2;1H
• InChIKey: MXHRMYQSRMGEEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215453
• PubChem CID: 71308055

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13353282
• LogD (pH = 7.4): 1.5624509
• Log P: 1.7414274
• Molar Refractivity: 60.3184 cm^3
• Polarizability: 18.556767 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl