1-(5-bromopyridin-3-yl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 806849
• Molecular Formular: C7H3BrF3NO
• Molecular Mass: 254.0040296
• Monoisotopic Mass: 252.93501038
• SMILES: C(=O)(C(F)(F)F)c1cncc(c1)Br
• Canonical SMILES: Brc1cncc(c1)C(=O)C(F)(F)F
• InChI: InChI=1S/C7H3BrF3NO/c8-5-1-4(2-12-3-5)6(13)7(9,10)11/h1-3H
• InChIKey: DALOWJQZHSEOII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyridin-3-yl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(5-bromopyridin-3-yl)-2,2,2-trifluoroethanone
• Synonyms: 1-(5-BROMO-PYRIDIN-3-YL)-2,2,2-TRIFLUORO-ETHANONE

Database IDs

• CAS Number: 886364-44-9

CALCULATED PROPERTIES

• Polarizability: 15.928167 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2142396
• LogD (pH = 7.4): 2.2143013
• Log P: 2.214302
• Molar Refractivity: 42.9369 cm^3

PROPERTIES

Product Information

• Purity: 98%