3-bromo-5-(trifluoromethyl)pyridine-4-carbaldehyde

• ChemBase ID: 803063
• Molecular Formular: C7H3BrF3NO
• Molecular Mass: 254.0040296
• Monoisotopic Mass: 252.93501038
• SMILES: n1cc(c(c(c1)C(F)(F)F)C=O)Br
• Canonical SMILES: O=Cc1c(Br)cncc1C(F)(F)F
• InChI: InChI=1S/C7H3BrF3NO/c8-6-2-12-1-5(4(6)3-13)7(9,10)11/h1-3H
• InChIKey: CIGYMVLUFUZWST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(trifluoromethyl)pyridine-4-carbaldehyde
• IUPAC Traditional name: 3-bromo-5-(trifluoromethyl)pyridine-4-carbaldehyde
• Synonyms: 3-BROMO-5-TRIFLUOROMETHYL-PYRIDINE-4-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1146667
• LogD (pH = 7.4): 2.1146767
• Log P: 2.114677
• Molar Refractivity: 44.0816 cm^3
• Polarizability: 15.922216 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%