4-(piperidin-4-yl)-2-(trifluoromethyl)pyrimidine

• ChemBase ID: 814351
• Molecular Formular: C10H12F3N3
• Molecular Mass: 231.2175896
• Monoisotopic Mass: 231.09833206
• SMILES: c1c(nc(nc1)C(F)(F)F)C1CCNCC1
• Canonical SMILES: FC(c1nccc(n1)C1CCNCC1)(F)F
• InChI: InChI=1S/C10H12F3N3/c11-10(12,13)9-15-6-3-8(16-9)7-1-4-14-5-2-7/h3,6-7,14H,1-2,4-5H2
• InChIKey: VJAVRDKFWUNMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-4-yl)-2-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-(piperidin-4-yl)-2-(trifluoromethyl)pyrimidine
• Synonyms: 4-(piperidin-4-yl)-2-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 914299-53-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4964274
• LogD (pH = 7.4): -0.6350234
• Log P: 1.8363892
• Molar Refractivity: 53.38 cm^3
• Polarizability: 19.653341 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%