5-(2-bromo-5-fluorophenyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 270071
• Molecular Formular: C8H5BrFN3O
• Molecular Mass: 258.0472032
• Monoisotopic Mass: 256.96000202
• SMILES: c1(oc(nn1)N)c1c(ccc(c1)F)Br
• Canonical SMILES: Fc1ccc(c(c1)c1nnc(o1)N)Br
• InChI: InChI=1S/C8H5BrFN3O/c9-6-2-1-4(10)3-5(6)7-12-13-8(11)14-7/h1-3H,(H2,11,13)
• InChIKey: PZYMMPYPEJEXDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09805399
• PubChem SID: 164325981
• PubChem CID: 20112970

CALCULATED PROPERTIES

• Acid pKa: 12.683061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7462343
• LogD (pH = 7.4): 1.7462323
• Log P: 1.7462344
• Molar Refractivity: 64.0981 cm^3
• Polarizability: 19.605028 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.54

Product Information

• Purity: 95%