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

• ChemBase ID: 245121
• Molecular Formular: C9H8FN3O2
• Molecular Mass: 209.1771232
• Monoisotopic Mass: 209.06005473
• SMILES: n1c(noc1COc1ccc(F)cc1)N
• Canonical SMILES: Fc1ccc(cc1)OCc1onc(n1)N
• InChI: InChI=1S/C9H8FN3O2/c10-6-1-3-7(4-2-6)14-5-8-12-9(11)13-15-8/h1-4H,5H2,(H2,11,13)
• InChIKey: CBBITLGIMSSWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22741302
• PubChem SID: 164301031
• PubChem CID: 71757653

CALCULATED PROPERTIES

• Acid pKa: 13.070769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2838018
• LogD (pH = 7.4): 1.283801
• Log P: 1.2838019
• Molar Refractivity: 51.9397 cm^3
• Polarizability: 18.504065 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.443

Product Information

• Purity: 95%