3-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-yl]piperidine dihydrochloride

• ChemBase ID: 38270
• Molecular Formular: C12H15Cl2F3N4
• Molecular Mass: 343.1755096
• Monoisotopic Mass: 342.06258652
• SMILES: c12n(c(cc(n1)C(F)(F)F)C1CNCCC1)ccn2.Cl.Cl
• Canonical SMILES: FC(c1cc(C2CCCNC2)n2c(n1)ncc2)(F)F.Cl.Cl
• InChI: InChI=1S/C12H13F3N4.2ClH/c13-12(14,15)10-6-9(8-2-1-3-16-7-8)19-5-4-17-11(19)18-10;;/h4-6,8,16H,1-3,7H2;2*1H
• InChIKey: VQBRMOGRBHNORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-yl]piperidine dihydrochloride
• IUPAC Traditional name: 3-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-yl]piperidine dihydrochloride
• Synonyms: 5-Piperidin-3-yl-7-trifluoromethyl-imidazo[1,2-a]-pyrimidine dihydrochloride

Database IDs

• CAS Number: 1185299-45-9
• MDL Number: MFCD12028538
• PubChem SID: 161001577
• PubChem CID: 46737152

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1454198
• LogD (pH = 7.4): -1.2508686
• Log P: 1.0596627
• Molar Refractivity: 65.668 cm^3
• Polarizability: 23.499886 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