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

• ChemBase ID: 244335
• Molecular Formular: C4H5Cl2F2N3O
• Molecular Mass: 220.0048064
• Monoisotopic Mass: 218.9777736
• SMILES: c1(nc(no1)CN)C(F)(F)Cl.Cl
• Canonical SMILES: NCc1noc(n1)C(Cl)(F)F.Cl
• InChI: InChI=1S/C4H4ClF2N3O.ClH/c5-4(6,7)3-9-2(1-8)10-11-3;/h1,8H2;1H
• InChIKey: QOBYZYYXUWXUOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628506
• PubChem SID: 164300245
• PubChem CID: 71757481

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0345068
• LogD (pH = 7.4): 0.56469214
• Log P: 0.8834139
• Molar Refractivity: 34.9439 cm^3
• Polarizability: 12.519642 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.456

Product Information

• Purity: 95%