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

• ChemBase ID: 121098
• Molecular Formular: C10H8Cl2F3N3O
• Molecular Mass: 314.0912296
• Monoisotopic Mass: 312.99965191
• SMILES: c1(nc(on1)CN)c1cc(C(F)(F)F)ccc1Cl.Cl
• Canonical SMILES: NCc1onc(n1)c1cc(ccc1Cl)C(F)(F)F.Cl
• InChI: InChI=1S/C10H7ClF3N3O.ClH/c11-7-2-1-5(10(12,13)14)3-6(7)9-16-8(4-15)18-17-9;/h1-3H,4,15H2;1H
• InChIKey: JCLCLGVLZLYKNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215451
• PubChem CID: 71308053

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2807168
• LogD (pH = 7.4): 2.710529
• Log P: 2.889998
• Molar Refractivity: 70.6641 cm^3
• Polarizability: 22.278675 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl