2-fluoro-6-(trifluoromethyl)pyridine-4-carbaldehyde

• ChemBase ID: 801217
• Molecular Formular: C7H3F4NO
• Molecular Mass: 193.0984328
• Monoisotopic Mass: 193.0150766
• SMILES: c1(cc(nc(c1)C(F)(F)F)F)C=O
• Canonical SMILES: O=Cc1cc(F)nc(c1)C(F)(F)F
• InChI: InChI=1S/C7H3F4NO/c8-6-2-4(3-13)1-5(12-6)7(9,10)11/h1-3H
• InChIKey: JSGBGMHWOXATOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-(trifluoromethyl)pyridine-4-carbaldehyde
• IUPAC Traditional name: 2-fluoro-6-(trifluoromethyl)pyridine-4-carbaldehyde
• Synonyms: 2-FLUORO-6-(TRIFLUOROMETHYL)ISONICOTINALDEHYDE

Database IDs

• CAS Number: 1227565-35-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.268407
• LogD (pH = 7.4): 2.268407
• Log P: 2.268407
• Molar Refractivity: 37.3179 cm^3
• Polarizability: 12.661431 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%