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

• ChemBase ID: 270435
• Molecular Formular: C8H5F2N3O
• Molecular Mass: 197.1416064
• Monoisotopic Mass: 197.04006824
• SMILES: c1(oc(nn1)N)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nnc(o1)N
• InChI: InChI=1S/C8H5F2N3O/c9-4-1-2-5(6(10)3-4)7-12-13-8(11)14-7/h1-3H,(H2,11,13)
• InChIKey: CMSLVSMYYJLWGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09806408
• PubChem SID: 164326345
• PubChem CID: 20117779

CALCULATED PROPERTIES

• Acid pKa: 12.57783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1201836
• LogD (pH = 7.4): 1.120181
• Log P: 1.1201837
• Molar Refractivity: 56.6917 cm^3
• Polarizability: 16.397774 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 1.12

Product Information

• Purity: 95%