2-(trifluoromethyl)pyridine-3-carbaldehyde

• ChemBase ID: 806389
• Molecular Formular: C7H4F3NO
• Molecular Mass: 175.1079696
• Monoisotopic Mass: 175.02449841
• SMILES: c1c(c(ncc1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1cccnc1C(F)(F)F
• InChI: InChI=1S/C7H4F3NO/c8-7(9,10)6-5(4-12)2-1-3-11-6/h1-4H
• InChIKey: COMFXXABDQGVSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-(trifluoromethyl)pyridine-3-carbaldehyde
• Synonyms: 2-(TRIFLUOROMETHYL)NICOTINALDEHYDE

Database IDs

• CAS Number: 116308-35-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.731772
• LogD (pH = 7.4): 1.7317744
• Log P: 1.7317746
• Molar Refractivity: 36.0868 cm^3
• Polarizability: 12.700877 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%