2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethan-1-amine

• ChemBase ID: 799542
• Molecular Formular: C10H10FN3O
• Molecular Mass: 207.2043032
• Monoisotopic Mass: 207.08079018
• SMILES: C(Cc1oc(nn1)c1ccc(cc1)F)N
• Canonical SMILES: NCCc1nnc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C10H10FN3O/c11-8-3-1-7(2-4-8)10-14-13-9(15-10)5-6-12/h1-4H,5-6,12H2
• InChIKey: OYZTXCWPJAPELQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
• Synonyms: 2-(5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl)ethanamine

Database IDs

• CAS Number: 1017346-04-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3961856
• LogD (pH = 7.4): -1.255347
• Log P: 0.55810535
• Molar Refractivity: 64.8014 cm^3
• Polarizability: 20.529245 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%