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

• ChemBase ID: 804990
• Molecular Formular: C9H11F3N4
• Molecular Mass: 232.2056496
• Monoisotopic Mass: 232.09358103
• SMILES: c1c(nc(nc1)C(F)(F)F)N1CCNCC1
• Canonical SMILES: FC(c1nccc(n1)N1CCNCC1)(F)F
• InChI: InChI=1S/C9H11F3N4/c10-9(11,12)8-14-2-1-7(15-8)16-5-3-13-4-6-16/h1-2,13H,3-6H2
• InChIKey: UWUUGUDKZFYSMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)-2-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-(piperazin-1-yl)-2-(trifluoromethyl)pyrimidine
• Synonyms: 4-PIPERAZIN-1-YL-2-(TRIFLUOROMETHYL)PYRIMIDINE

Database IDs

• CAS Number: 503146-12-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.135304
• LogD (pH = 7.4): 0.50580686
• Log P: 1.8675971
• Molar Refractivity: 53.8544 cm^3
• Polarizability: 19.098677 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%