2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone

C13H7BrF4OS — CID 114967329

IUPAC2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(Br)s1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H7BrF4OS/c14-12-4-2-8(20-12)6-11(19)7-1-3-10(15)9(5-7)13(16,17)18/h1-5H,6H2
InChIKeyZEGIHSBOCXHHCI-UHFFFAOYSA-N
MW367.16 g/mol
LogP5.09
Rot. Bonds3

About 2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone

2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 114967329) has the molecular formula C13H7BrF4OS and a molecular weight of 367.16 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
PubChem CID114967329
Molecular FormulaC13H7BrF4OS
Molecular Weight367.16 g/mol
Exact Mass365.93
IUPAC Name2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(Br)s1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H7BrF4OS/c14-12-4-2-8(20-12)6-11(19)7-1-3-10(15)9(5-7)13(16,17)18/h1-5H,6H2
InChIKeyZEGIHSBOCXHHCI-UHFFFAOYSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.16
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethanone
CID 82809288
1-(5-bromo-2-fluorophenyl)-2-(5-bromothiophen-2-yl)ethanone
CID 114894393
1-(4-amino-3-methylphenyl)-2-(5-bromothiophen-2-yl)ethanone
CID 116553879
2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 66649987
2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone
CID 114969486
1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 114961945
1-(3-bromo-5-chlorophenyl)-2-(5-bromothiophen-2-yl)ethanone
CID 107944362
2-(5-bromothiophen-2-yl)-1-(3-iodophenyl)ethanone
CID 114967386
2-(5-bromothiophen-2-yl)-1-(3,4-diethoxyphenyl)ethanone
CID 114967422
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 84698309
2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylethanamine
CID 115841034
4-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-one
CID 107291094

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone (CID 114967329) is 2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(Br)s1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is ZEGIHSBOCXHHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF4OS/c14-12-4-2-8(20-12)6-11(19)7-1-3-10(15)9(5-7)13(16,17)18/h1-5H,6H2.
What are the key properties of 2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone?
2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 367.16 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 114967329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).