2-(4-bromothiophen-2-yl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanone

C13H7Br2F3OS — CID 63409337

IUPAC2-(4-bromothiophen-2-yl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cc(Br)cs1)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H7Br2F3OS/c14-7-1-2-10(11(4-7)13(16,17)18)12(19)5-9-3-8(15)6-20-9/h1-4,6H,5H2
InChIKeyAIIRIDDWNSSEMN-UHFFFAOYSA-N
MW428.07 g/mol
LogP5.72
Rot. Bonds3

About 2-(4-bromothiophen-2-yl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanone

2-(4-bromothiophen-2-yl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 63409337) has the molecular formula C13H7Br2F3OS and a molecular weight of 428.07 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanone
PubChem CID63409337
Molecular FormulaC13H7Br2F3OS
Molecular Weight428.07 g/mol
Exact Mass425.85
IUPAC Name2-(4-bromothiophen-2-yl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cc(Br)cs1)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H7Br2F3OS/c14-7-1-2-10(11(4-7)13(16,17)18)12(19)5-9-3-8(15)6-20-9/h1-4,6H,5H2
InChIKeyAIIRIDDWNSSEMN-UHFFFAOYSA-N
XLogP5.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.07
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone
CID 114969486
2-(4-bromothiophen-2-yl)-1-(2,3,4-trifluorophenyl)ethanone
CID 114969447
1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one
CID 63409909
1-(2-bromophenyl)-2-(4-bromothiophen-2-yl)ethanone
CID 62621383
2-(4-bromothiophen-2-yl)-1-(5-chloro-2-fluorophenyl)ethanone
CID 114885220
2-(4-bromothiophen-2-yl)-1-(2,3-difluorophenyl)ethanone
CID 114969425
1-[4-bromo-2-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanone
CID 62690162
2-(4-bromothiophen-2-yl)-1-(2,5-dimethylphenyl)ethanone
CID 114969436
[4-bromo-2-(trifluoromethyl)phenyl]-thiophen-2-ylmethanone
CID 62690339
1-(4-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103214038
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-thiophen-2-ylethanone
CID 146008833
2-(4-bromothiophen-2-yl)-1-(3,5-difluorophenyl)ethanone
CID 55096078

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(4-bromothiophen-2-yl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanone (CID 63409337) is 2-(4-bromothiophen-2-yl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanone is O=C(Cc1cc(Br)cs1)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is AIIRIDDWNSSEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2F3OS/c14-7-1-2-10(11(4-7)13(16,17)18)12(19)5-9-3-8(15)6-20-9/h1-4,6H,5H2.
What are the key properties of 2-(4-bromothiophen-2-yl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanone?
2-(4-bromothiophen-2-yl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 428.07 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 63409337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).