4-(trifluoromethyl)pyrimidine-2-carbaldehyde

• ChemBase ID: 797662
• Molecular Formular: C6H3F3N2O
• Molecular Mass: 176.0960296
• Monoisotopic Mass: 176.01974739
• SMILES: c1c(nc(nc1)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C6H3F3N2O/c7-6(8,9)4-1-2-10-5(3-12)11-4/h1-3H
• InChIKey: HXJFWTMHUWQNEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)pyrimidine-2-carbaldehyde
• IUPAC Traditional name: 4-(trifluoromethyl)pyrimidine-2-carbaldehyde
• Synonyms: 4-(TrifluoroMethyl)pyriMidine-2-carbaldehyde

Database IDs

• CAS Number: 1333222-14-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.101637
• LogD (pH = 7.4): 2.1016383
• Log P: 2.1016383
• Molar Refractivity: 34.5557 cm^3
• Polarizability: 11.975738 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%