1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine hydrochloride

• ChemBase ID: 260357
• Molecular Formular: C10H15ClF3N3O
• Molecular Mass: 285.6938096
• Monoisotopic Mass: 285.08557446
• SMILES: c1(nc(no1)C1(N)CCCCCC1)C(F)(F)F.Cl
• Canonical SMILES: NC1(CCCCCC1)c1noc(n1)C(F)(F)F.Cl
• InChI: InChI=1S/C10H14F3N3O.ClH/c11-10(12,13)8-15-7(16-17-8)9(14)5-3-1-2-4-6-9;/h1-6,14H2;1H
• InChIKey: DNLHFKLLMOCERK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197182
• PubChem SID: 164316267
• PubChem CID: 45791554

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35335356
• LogD (pH = 7.4): 2.0825992
• Log P: 2.8187554
• Molar Refractivity: 55.7641 cm^3
• Polarizability: 20.4499 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.944

Product Information

• Purity: 95%