5-(chloromethyl)-2-(trifluoromethyl)pyrimidine

• ChemBase ID: 803741
• Molecular Formular: C6H4ClF3N2
• Molecular Mass: 196.5575696
• Monoisotopic Mass: 196.00151048
• SMILES: c1(cnc(nc1)C(F)(F)F)CCl
• Canonical SMILES: ClCc1cnc(nc1)C(F)(F)F
• InChI: InChI=1S/C6H4ClF3N2/c7-1-4-2-11-5(12-3-4)6(8,9)10/h2-3H,1H2
• InChIKey: QNCCVHKEQGKNKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 5-(chloromethyl)-2-(trifluoromethyl)pyrimidine
• Synonyms: 5-(CHLOROMETHYL)-2-(TRIFLUOROMETHYL)PYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2382298
• LogD (pH = 7.4): 2.2382298
• Log P: 2.2382298
• Molar Refractivity: 38.2238 cm^3
• Polarizability: 13.71587 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%