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

• ChemBase ID: 235133
• Molecular Formular: C8H6FN3O
• Molecular Mass: 179.1511432
• Monoisotopic Mass: 179.04949005
• SMILES: c1(c(non1)N)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1nonc1N
• InChI: InChI=1S/C8H6FN3O/c9-6-4-2-1-3-5(6)7-8(10)12-13-11-7/h1-4H,(H2,10,12)
• InChIKey: CHYRTZDRTVDTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11574182
• PubChem SID: 164291043
• PubChem CID: 28907858

CALCULATED PROPERTIES

• Acid pKa: 13.907163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5034002
• LogD (pH = 7.4): 1.5034002
• Log P: 1.5034003
• Molar Refractivity: 46.4231 cm^3
• Polarizability: 17.226852 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.137

Product Information

• Purity: 95%