4-(chloromethyl)-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 803759
• Molecular Formular: C6H4ClF3N2
• Molecular Mass: 196.5575696
• Monoisotopic Mass: 196.00151048
• SMILES: c1c(ncnc1C(F)(F)F)CCl
• Canonical SMILES: ClCc1ncnc(c1)C(F)(F)F
• InChI: InChI=1S/C6H4ClF3N2/c7-2-4-1-5(6(8,9)10)12-3-11-4/h1,3H,2H2
• InChIKey: FKYOOPNTSUPIEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-(chloromethyl)-6-(trifluoromethyl)pyrimidine
• Synonyms: 4-(CHLOROMETHYL)-6-(TRIFLUOROMETHYL)PYRIMIDINE

Database IDs

• CAS Number: 944901-47-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9821469
• LogD (pH = 7.4): 1.9821482
• Log P: 1.9821483
• Molar Refractivity: 37.6687 cm^3
• Polarizability: 13.712987 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%