1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethan-1-amine hydrochloride

• ChemBase ID: 238298
• Molecular Formular: C11H13ClFN3O
• Molecular Mass: 257.6918232
• Monoisotopic Mass: 257.07311795
• SMILES: n1c(onc1c1cc(c(cc1)F)C)C(N)C.Cl
• Canonical SMILES: CC(c1onc(n1)c1ccc(c(c1)C)F)N.Cl
• InChI: InChI=1S/C11H12FN3O.ClH/c1-6-5-8(3-4-9(6)12)10-14-11(7(2)13)16-15-10;/h3-5,7H,13H2,1-2H3;1H
• InChIKey: YVJZMFNHVQQVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375369
• PubChem SID: 164294208
• PubChem CID: 71756140

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7869237
• LogD (pH = 7.4): 2.3451347
• Log P: 2.6187594
• Molar Refractivity: 69.6371 cm^3
• Polarizability: 22.361586 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.499

Product Information

• Purity: 95%