2,6-bis(trifluoromethyl)pyrimidine-4-carbaldehyde

• ChemBase ID: 803707
• Molecular Formular: C7H2F6N2O
• Molecular Mass: 244.0939992
• Monoisotopic Mass: 244.00713201
• SMILES: c1c(nc(nc1C(F)(F)F)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1cc(nc(n1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H2F6N2O/c8-6(9,10)4-1-3(2-16)14-5(15-4)7(11,12)13/h1-2H
• InChIKey: MZRZTEMRPKUXNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(trifluoromethyl)pyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2,6-bis(trifluoromethyl)pyrimidine-4-carbaldehyde
• Synonyms: 2,6-BIS(TRIFLUOROMETHYL)PYRIMIDINE-4-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3670752
• LogD (pH = 7.4): 3.3670752
• Log P: 3.3670752
• Molar Refractivity: 40.1574 cm^3
• Polarizability: 13.81267 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%