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

• ChemBase ID: 244154
• Molecular Formular: C5H8ClF2N3O
• Molecular Mass: 199.5863264
• Monoisotopic Mass: 199.03239601
• SMILES: n1c(onc1C(N)C)C(F)F.Cl
• Canonical SMILES: CC(c1noc(n1)C(F)F)N.Cl
• InChI: InChI=1S/C5H7F2N3O.ClH/c1-2(8)4-9-5(3(6)7)11-10-4;/h2-3H,8H2,1H3;1H
• InChIKey: CPOIRHXEQYKDOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628459
• PubChem SID: 164300064
• PubChem CID: 71757428

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7345494
• LogD (pH = 7.4): -0.05339805
• Log P: 0.4080565
• Molar Refractivity: 33.7316 cm^3
• Polarizability: 12.280564 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.05

Product Information

• Purity: 95%