2-(trifluoromethyl)pyridine-4-carbaldehyde

• ChemBase ID: 811810
• Molecular Formular: C7H4F3NO
• Molecular Mass: 175.1079696
• Monoisotopic Mass: 175.02449841
• SMILES: n1c(cc(cc1)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1ccnc(c1)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO/c8-7(9,10)6-3-5(4-12)1-2-11-6/h1-4H
• InChIKey: CBHUHUQPLDWHIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyridine-4-carbaldehyde
• IUPAC Traditional name: 2-(trifluoromethyl)pyridine-4-carbaldehyde
• Synonyms: 2-(TRIFLUOROMETHYL)-4-PYRIDINECARBOXALDEHYDE

Database IDs

• CAS Number: 108338-20-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7317741
• LogD (pH = 7.4): 1.7317746
• Log P: 1.7317746
• Molar Refractivity: 36.0868 cm^3
• Polarizability: 12.699809 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%