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

• ChemBase ID: 814816
• Molecular Formular: C7H3BrF3NO
• Molecular Mass: 254.0040296
• Monoisotopic Mass: 252.93501038
• SMILES: c1(cc(nc(c1)C=O)C(F)(F)F)Br
• Canonical SMILES: O=Cc1cc(Br)cc(n1)C(F)(F)F
• InChI: InChI=1S/C7H3BrF3NO/c8-4-1-5(3-13)12-6(2-4)7(9,10)11/h1-3H
• InChIKey: ISMDZKZDTZVRRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-(trifluoromethyl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 4-bromo-6-(trifluoromethyl)pyridine-2-carbaldehyde
• Synonyms: 4-bromo-6-(trifluoromethyl)picolinaldehyde

Database IDs

• CAS Number: 615580-00-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1750703
• LogD (pH = 7.4): 3.1750703
• Log P: 3.1750703
• Molar Refractivity: 43.3244 cm^3
• Polarizability: 15.922338 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%