2-[5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-7-yl]piperidine dihydrochloride

• ChemBase ID: 62895
• Molecular Formular: C12H15Cl2F3N4
• Molecular Mass: 343.1755096
• Monoisotopic Mass: 342.06258652
• SMILES: c12n(c(cc(n1)C1NCCCC1)C(F)(F)F)ccn2.Cl.Cl
• Canonical SMILES: FC(c1cc(nc2n1ccn2)C1CCCCN1)(F)F.Cl.Cl
• InChI: InChI=1S/C12H13F3N4.2ClH/c13-12(14,15)10-7-9(8-3-1-2-4-16-8)18-11-17-5-6-19(10)11;;/h5-8,16H,1-4H2;2*1H
• InChIKey: CDHCEGSBHQQLAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-7-yl]piperidine dihydrochloride
• IUPAC Traditional name: 2-[5-(trifluoromethyl)imidazo[1,2-a]pyrimidin-7-yl]piperidine dihydrochloride
• Synonyms: 7-Piperidin-2-yl-5-trifluoromethyl-imidazo[1,2-a]pyrimidine dihydrochloride

Database IDs

• MDL Number: MFCD21606155
• PubChem SID: 162028634
• PubChem CID: 71298887

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4706271
• LogD (pH = 7.4): 0.21696448
• Log P: 1.3072877
• Molar Refractivity: 65.2539 cm^3
• Polarizability: 23.569159 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false