2-(piperazin-1-yl)-5-(trifluoromethyl)pyrimidine

• ChemBase ID: 804791
• Molecular Formular: C9H11F3N4
• Molecular Mass: 232.2056496
• Monoisotopic Mass: 232.09358103
• SMILES: c1(cnc(nc1)N1CCNCC1)C(F)(F)F
• Canonical SMILES: FC(c1cnc(nc1)N1CCNCC1)(F)F
• InChI: InChI=1S/C9H11F3N4/c10-9(11,12)7-5-14-8(15-6-7)16-3-1-13-2-4-16/h5-6,13H,1-4H2
• InChIKey: AJPNCKCRSAVLLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-5-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-(piperazin-1-yl)-5-(trifluoromethyl)pyrimidine
• Synonyms: 2-(1-PIPERAZINYL)-5-(TRIFLUOROMETHYL)-PYRIMIDINE

Database IDs

• CAS Number: 745066-18-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7337283
• LogD (pH = 7.4): -0.12438832
• Log P: 1.1784855
• Molar Refractivity: 53.826 cm^3
• Polarizability: 19.09647 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%