4-(piperazin-1-yl)-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 67195
• Molecular Formular: C9H11F3N4
• Molecular Mass: 232.2056496
• Monoisotopic Mass: 232.09358103
• SMILES: c1nc(cc(n1)C(F)(F)F)N1CCNCC1
• Canonical SMILES: FC(c1ncnc(c1)N1CCNCC1)(F)F
• InChI: InChI=1S/C9H11F3N4/c10-9(11,12)7-5-8(15-6-14-7)16-3-1-13-2-4-16/h5-6,13H,1-4H2
• InChIKey: QDKHOCPDMXKZCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-(piperazin-1-yl)-6-(trifluoromethyl)pyrimidine
• Synonyms: 4-(1-Piperazinyl)-6-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 845616-55-9
• MDL Number: MFCD11109804
• PubChem SID: 162032931
• PubChem CID: 52987742

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4623667
• LogD (pH = 7.4): 0.12204583
• Log P: 1.4800073
• Molar Refractivity: 53.8215 cm^3
• Polarizability: 19.094645 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%