4-bromo-6-(trifluoromethyl)pyridine-3-carbaldehyde

• ChemBase ID: 814818
• Molecular Formular: C7H3BrF3NO
• Molecular Mass: 254.0040296
• Monoisotopic Mass: 252.93501038
• SMILES: c1(c(cnc(c1)C(F)(F)F)C=O)Br
• Canonical SMILES: O=Cc1cnc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C7H3BrF3NO/c8-5-1-6(7(9,10)11)12-2-4(5)3-13/h1-3H
• InChIKey: QVZVEWCPNLENSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-(trifluoromethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 4-bromo-6-(trifluoromethyl)pyridine-3-carbaldehyde
• Synonyms: 4-bromo-6-(trifluoromethyl)nicotinaldehyde

Database IDs

• CAS Number: 1060810-63-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.500527
• LogD (pH = 7.4): 2.5005271
• Log P: 2.5005271
• Molar Refractivity: 43.7096 cm^3
• Polarizability: 15.920715 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%