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

• ChemBase ID: 244155
• Molecular Formular: C7H10ClF2N3O
• Molecular Mass: 225.6236064
• Monoisotopic Mass: 225.04804608
• SMILES: n1c(onc1C1(N)CCC1)C(F)F.Cl
• Canonical SMILES: FC(c1onc(n1)C1(N)CCC1)F.Cl
• InChI: InChI=1S/C7H9F2N3O.ClH/c8-4(9)5-11-6(12-13-5)7(10)2-1-3-7;/h4H,1-3,10H2;1H
• InChIKey: QXPLCQINRQVZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628460
• PubChem SID: 164300065
• PubChem CID: 71757430

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4880902
• LogD (pH = 7.4): 0.22079317
• Log P: 0.772743
• Molar Refractivity: 41.0897 cm^3
• Polarizability: 15.164132 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.456

Product Information

• Purity: 95%