5-(trifluoromethoxy)pyridine-3-carbaldehyde

• ChemBase ID: 815397
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: c1c(cncc1OC(F)(F)F)C=O
• Canonical SMILES: O=Cc1cncc(c1)OC(F)(F)F
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)13-6-1-5(4-12)2-11-3-6/h1-4H
• InChIKey: UILUEUBDSBEAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethoxy)pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-(trifluoromethoxy)pyridine-3-carbaldehyde
• Synonyms: 5-(trifluoromethoxy)nicotinaldehyde

Database IDs

• CAS Number: 1060815-02-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8972054
• LogD (pH = 7.4): 1.8991623
• Log P: 1.8991873
• Molar Refractivity: 33.5554 cm^3
• Polarizability: 13.508414 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%