5-(3,4-difluorophenyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 262916
• Molecular Formular: C8H5F2N3O
• Molecular Mass: 197.1416064
• Monoisotopic Mass: 197.04006824
• SMILES: o1c(nnc1N)c1cc(c(cc1)F)F
• Canonical SMILES: Nc1nnc(o1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C8H5F2N3O/c9-5-2-1-4(3-6(5)10)7-12-13-8(11)14-7/h1-3H,(H2,11,13)
• InChIKey: QDKYRZKLWDRHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09804932
• PubChem SID: 164318826
• PubChem CID: 20118704

CALCULATED PROPERTIES

• Acid pKa: 12.894413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1201836
• LogD (pH = 7.4): 1.1201824
• Log P: 1.1201837
• Molar Refractivity: 56.6917 cm^3
• Polarizability: 16.391003 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.05

Product Information

• Purity: 95%