5-(trifluoromethyl)pyrazine-2-carbaldehyde

• ChemBase ID: 814314
• Molecular Formular: C6H3F3N2O
• Molecular Mass: 176.0960296
• Monoisotopic Mass: 176.01974739
• SMILES: c1c(ncc(n1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1ncc(nc1)C(F)(F)F
• InChI: InChI=1S/C6H3F3N2O/c7-6(8,9)5-2-10-4(3-12)1-11-5/h1-3H
• InChIKey: AIMGDDYGZCDYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyrazine-2-carbaldehyde
• IUPAC Traditional name: 5-(trifluoromethyl)pyrazine-2-carbaldehyde
• Synonyms: 5-(trifluoromethyl)pyrazine-2-carbaldehyde

Database IDs

• CAS Number: 1196151-36-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1886452
• LogD (pH = 7.4): 1.1886452
• Log P: 1.1886452
• Molar Refractivity: 33.5447 cm^3
• Polarizability: 11.970138 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%