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

• ChemBase ID: 245544
• Molecular Formular: C9H8ClF2N3O
• Molecular Mass: 247.6291264
• Monoisotopic Mass: 247.03239601
• SMILES: c1(ncon1)C(c1cc(c(cc1)F)F)N.Cl
• Canonical SMILES: Fc1ccc(cc1F)C(c1nocn1)N.Cl
• InChI: InChI=1S/C9H7F2N3O.ClH/c10-6-2-1-5(3-7(6)11)8(12)9-13-4-15-14-9;/h1-4,8H,12H2;1H
• InChIKey: DXAFRDVLZKGRAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144087
• PubChem SID: 164301454
• PubChem CID: 71757734

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16822077
• LogD (pH = 7.4): 1.4459624
• Log P: 1.5607742
• Molar Refractivity: 49.4489 cm^3
• Polarizability: 17.925251 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 0.01

Product Information

• Purity: 95%