1-[5-(trifluoromethyl)pyridin-2-yl]piperazine dihydrochloride

• ChemBase ID: 799274
• Molecular Formular: C10H14Cl2F3N3
• Molecular Mass: 304.1394696
• Monoisotopic Mass: 303.05168748
• SMILES: Cl.Cl.C1CNCCN1c1ncc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)N1CCNCC1)(F)F.Cl.Cl
• InChI: InChI=1S/C10H12F3N3.2ClH/c11-10(12,13)8-1-2-9(15-7-8)16-5-3-14-4-6-16;;/h1-2,7,14H,3-6H2;2*1H
• InChIKey: BZIQAQCLPNZFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(trifluoromethyl)pyridin-2-yl]piperazine dihydrochloride
• IUPAC Traditional name: 1-[5-(trifluoromethyl)pyridin-2-yl]piperazine dihydrochloride
• Synonyms: 1-(5-Trifluoromethyl-pyridin-2-yl)-piperazine dihydrochloride

Database IDs

• CAS Number: 120298-11-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1663224
• LogD (pH = 7.4): 0.40289992
• Log P: 1.799995
• Molar Refractivity: 55.3723 cm^3
• Polarizability: 19.884792 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%