[5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-3-yl]methanamine hydrochloride

• ChemBase ID: 240937
• Molecular Formular: C5H7ClF3N3O
• Molecular Mass: 217.5767896
• Monoisotopic Mass: 217.0229742
• SMILES: n1c(onc1CN)CC(F)(F)F.Cl
• Canonical SMILES: NCc1noc(n1)CC(F)(F)F.Cl
• InChI: InChI=1S/C5H6F3N3O.ClH/c6-5(7,8)1-4-10-3(2-9)11-12-4;/h1-2,9H2;1H
• InChIKey: PZWWMQQYLGWOKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-3-yl]methanamine hydrochloride
• IUPAC Traditional name: [5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-3-yl]methanamine hydrochloride
• Synonyms: [5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-3-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD22392236
• PubChem SID: 164296847
• PubChem CID: 71756663

CALCULATED PROPERTIES

• Acid pKa: 18.918777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3115934
• LogD (pH = 7.4): 0.2986728
• Log P: 0.6316333
• Molar Refractivity: 34.6583 cm^3
• Polarizability: 12.209068 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.812

Product Information

• Purity: 95%