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

• ChemBase ID: 796324
• Molecular Formular: C6H2BrF3OS
• Molecular Mass: 259.0436896
• Monoisotopic Mass: 257.89618234
• SMILES: C(=O)(C(F)(F)F)c1csc(c1)Br
• Canonical SMILES: Brc1scc(c1)C(=O)C(F)(F)F
• InChI: InChI=1S/C6H2BrF3OS/c7-4-1-3(2-12-4)5(11)6(8,9)10/h1-2H
• InChIKey: LGENIRIRTKRCBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromothiophen-3-yl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(5-bromothiophen-3-yl)-2,2,2-trifluoroethanone
• Synonyms: 1-(5-BroMothiophen-3-yl)-2,2,2-trifluoroethanone

Database IDs

• CAS Number: 1314894-46-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3784125
• LogD (pH = 7.4): 3.3784125
• Log P: 3.3784125
• Molar Refractivity: 41.3595 cm^3
• Polarizability: 15.683726 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%