5-fluoro-6-(trifluoromethyl)pyridine-3-carbaldehyde

• ChemBase ID: 800452
• Molecular Formular: C7H3F4NO
• Molecular Mass: 193.0984328
• Monoisotopic Mass: 193.0150766
• SMILES: n1cc(cc(c1C(F)(F)F)F)C=O
• Canonical SMILES: O=Cc1cnc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C7H3F4NO/c8-5-1-4(3-13)2-12-6(5)7(9,10)11/h1-3H
• InChIKey: UWYALZBKIBLHKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-6-(trifluoromethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-fluoro-6-(trifluoromethyl)pyridine-3-carbaldehyde
• Synonyms: 3-PYRIDINECARBOXALDEHYDE, 5-FLUORO-6-(TRIFLUOROMETHYL)-

Database IDs

• CAS Number: 1260666-71-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8744764
• LogD (pH = 7.4): 1.8744764
• Log P: 1.8744764
• Molar Refractivity: 36.3032 cm^3
• Polarizability: 12.661347 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%