5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 263204
• Molecular Formular: C9H8FN3O
• Molecular Mass: 193.1777232
• Monoisotopic Mass: 193.06514011
• SMILES: o1c(nnc1N)c1cc(c(cc1)C)F
• Canonical SMILES: Nc1nnc(o1)c1ccc(c(c1)F)C
• InChI: InChI=1S/C9H8FN3O/c1-5-2-3-6(4-7(5)10)8-12-13-9(11)14-8/h2-4H,1H3,(H2,11,13)
• InChIKey: YRCHYQMNGMULIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD09809365
• PubChem SID: 164319114
• PubChem CID: 20117116

CALCULATED PROPERTIES

• Acid pKa: 12.905489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.490903
• LogD (pH = 7.4): 1.490902
• Log P: 1.4909031
• Molar Refractivity: 61.5165 cm^3
• Polarizability: 18.332388 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 1.473

Product Information

• Purity: 95%