5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 272055
• Molecular Formular: C9H8FN3O
• Molecular Mass: 193.1777232
• Monoisotopic Mass: 193.06514011
• SMILES: o1c(nnc1Cc1c(F)cccc1)N
• Canonical SMILES: Nc1nnc(o1)Cc1ccccc1F
• InChI: InChI=1S/C9H8FN3O/c10-7-4-2-1-3-6(7)5-8-12-13-9(11)14-8/h1-4H,5H2,(H2,11,13)
• InChIKey: NOTAHFVAQOJMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD09815269
• PubChem SID: 164327965
• PubChem CID: 20114826

CALCULATED PROPERTIES

• Acid pKa: 12.697805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9101158
• LogD (pH = 7.4): 0.910114
• Log P: 0.9101161
• Molar Refractivity: 50.5363 cm^3
• Polarizability: 17.691095 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.697

Product Information

• Purity: 95%