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

• ChemBase ID: 115793
• Molecular Formular: C9H8FN3O2
• Molecular Mass: 209.1771232
• Monoisotopic Mass: 209.06005473
• SMILES: o1c(nnc1COc1ccc(F)cc1)N
• Canonical SMILES: Fc1ccc(cc1)OCc1nnc(o1)N
• InChI: InChI=1S/C9H8FN3O2/c10-6-1-3-7(4-2-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2,(H2,11,13)
• InChIKey: GVWMXDQDBLQECY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652950
• PubChem SID: 162101378
• PubChem CID: 49657833

CALCULATED PROPERTIES

• Acid pKa: 11.507273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5926794
• LogD (pH = 7.4): 0.5926479
• Log P: 0.59267986
• Molar Refractivity: 51.7765 cm^3
• Polarizability: 18.507568 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.161

Product Information

• Purity: 95+%