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

• ChemBase ID: 97451
• Molecular Formular: C9H11F3N4
• Molecular Mass: 232.2056496
• Monoisotopic Mass: 232.09358103
• SMILES: n1c(nc(cc1)C(F)(F)F)N1CCNCC1
• Canonical SMILES: FC(c1ccnc(n1)N1CCNCC1)(F)F
• InChI: InChI=1S/C9H11F3N4/c10-9(11,12)7-1-2-14-8(15-7)16-5-3-13-4-6-16/h1-2,13H,3-6H2
• InChIKey: WBJVPAABGFBMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-4-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-(piperazin-1-yl)-4-(trifluoromethyl)pyrimidine
• Synonyms: 2-(Piperazin-1-yl)-4-(trifluoromethyl)pyrimidine; 1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperazine; 2-Piperazin-yl-4-(trifluoroMethyl)pyriMidine; 2-(piperazin-1-yl)-4-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 179756-91-3
• MDL Number: MFCD00203912
• PubChem SID: 162084058
• PubChem CID: 2778334

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3434876
• LogD (pH = 7.4): 0.26919544
• Log P: 1.5643358
• Molar Refractivity: 53.454 cm^3
• Polarizability: 19.09851 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 0.308

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%