{3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}methanamine hydrochloride

• ChemBase ID: 121099
• Molecular Formular: C10H9ClF3N3O2
• Molecular Mass: 295.6455696
• Monoisotopic Mass: 295.03353888
• SMILES: n1c(noc1CN)c1ccc(OC(F)(F)F)cc1.Cl
• Canonical SMILES: NCc1onc(n1)c1ccc(cc1)OC(F)(F)F.Cl
• InChI: InChI=1S/C10H8F3N3O2.ClH/c11-10(12,13)17-7-3-1-6(2-4-7)9-15-8(5-14)18-16-9;/h1-4H,5,14H2;1H
• InChIKey: RICLMKLJTGGVBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215452
• PubChem CID: 71308054

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4142959
• LogD (pH = 7.4): 2.845473
• Log P: 3.0256972
• Molar Refractivity: 62.9559 cm^3
• Polarizability: 21.056572 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl