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

• ChemBase ID: 115794
• Molecular Formular: C9H8FN3O2
• Molecular Mass: 209.1771232
• Monoisotopic Mass: 209.06005473
• SMILES: o1c(nnc1COc1cc(F)ccc1)N
• Canonical SMILES: Fc1cccc(c1)OCc1nnc(o1)N
• InChI: InChI=1S/C9H8FN3O2/c10-6-2-1-3-7(4-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2,(H2,11,13)
• InChIKey: ZHZSQDHEOWOOJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652951
• PubChem SID: 162101162
• PubChem CID: 49657834

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: 18.50773 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.198

Product Information

• Purity: 95+%