2-chloro-6-(trifluoromethyl)pyrimidine-4-carbaldehyde

• ChemBase ID: 803705
• Molecular Formular: C6H2ClF3N2O
• Molecular Mass: 210.5410896
• Monoisotopic Mass: 209.98077503
• SMILES: c1c(nc(nc1C(F)(F)F)Cl)C=O
• Canonical SMILES: O=Cc1nc(Cl)nc(c1)C(F)(F)F
• InChI: InChI=1S/C6H2ClF3N2O/c7-5-11-3(2-13)1-4(12-5)6(8,9)10/h1-2H
• InChIKey: QCBWFYHLWCCLNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(trifluoromethyl)pyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2-chloro-6-(trifluoromethyl)pyrimidine-4-carbaldehyde
• Synonyms: 2-CHLORO-6-(TRIFLUOROMETHYL)PYRIMIDINE-4-CARBALDEHYDE

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.60903
• Log P: 2.60903
• Molar Refractivity: 40.0214 cm^3
• Polarizability: 14.099974 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.60903

PROPERTIES

Product Information

• Purity: 98%