2-(pyrrolidin-3-yl)-5-(trifluoromethyl)pyrimidine

• ChemBase ID: 803646
• Molecular Formular: C9H10F3N3
• Molecular Mass: 217.1910096
• Monoisotopic Mass: 217.082682
• SMILES: c1(cnc(nc1)C1CNCC1)C(F)(F)F
• Canonical SMILES: FC(c1cnc(nc1)C1CNCC1)(F)F
• InChI: InChI=1S/C9H10F3N3/c10-9(11,12)7-4-14-8(15-5-7)6-1-2-13-3-6/h4-6,13H,1-3H2
• InChIKey: OQSPPXOWAVEDLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-3-yl)-5-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-(pyrrolidin-3-yl)-5-(trifluoromethyl)pyrimidine
• Synonyms: 2-PYRROLIDIN-3-YL-5-(TRIFLUOROMETHYL)PYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1810024
• LogD (pH = 7.4): -1.6583282
• Log P: 1.1749766
• Molar Refractivity: 48.997 cm^3
• Polarizability: 17.8504 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%