1-(4-bromopyridin-3-yl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 815128
• Molecular Formular: C7H3BrF3NO
• Molecular Mass: 254.0040296
• Monoisotopic Mass: 252.93501038
• SMILES: C(=O)(C(F)(F)F)c1cnccc1Br
• Canonical SMILES: O=C(C(F)(F)F)c1cnccc1Br
• InChI: InChI=1S/C7H3BrF3NO/c8-5-1-2-12-3-4(5)6(13)7(9,10)11/h1-3H
• InChIKey: BUSZGNFMZCRHNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromopyridin-3-yl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(4-bromopyridin-3-yl)-2,2,2-trifluoroethanone
• Synonyms: 1-(4-bromopyridin-3-yl)-2,2,2-trifluoroethanone

Database IDs

• CAS Number: 1060808-83-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2140493
• LogD (pH = 7.4): 2.214299
• Log P: 2.214302
• Molar Refractivity: 42.9369 cm^3
• Polarizability: 15.926725 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%