1-(4-bromothiophen-3-yl)-3,3,3-trifluoropropan-1-one

C7H4BrF3OS — CID 79596487

IUPAC1-(4-bromothiophen-3-yl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)c1cscc1Br
InChIInChI=1S/C7H4BrF3OS/c8-5-3-13-2-4(5)6(12)1-7(9,10)11/h2-3H,1H2
InChIKeyLVYNEYGKRIFWON-UHFFFAOYSA-N
MW273.07 g/mol
LogP3.65
Rot. Bonds2

About 1-(4-bromothiophen-3-yl)-3,3,3-trifluoropropan-1-one

1-(4-bromothiophen-3-yl)-3,3,3-trifluoropropan-1-one (PubChem CID 79596487) has the molecular formula C7H4BrF3OS and a molecular weight of 273.07 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-3,3,3-trifluoropropan-1-one
PubChem CID79596487
Molecular FormulaC7H4BrF3OS
Molecular Weight273.07 g/mol
Exact Mass271.91
IUPAC Name1-(4-bromothiophen-3-yl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)c1cscc1Br
InChIInChI=1S/C7H4BrF3OS/c8-5-3-13-2-4(5)6(12)1-7(9,10)11/h2-3H,1H2
InChIKeyLVYNEYGKRIFWON-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.07
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 106677550
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1-(4-bromothiophen-3-yl)-2-(1-methylcyclopropyl)ethanone
CID 130914229
1-(4-bromothiophen-3-yl)-2-ethylsulfanylethanone
CID 79595837
1-(4-bromothiophen-3-yl)-2-phenylethanone
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1-(4-bromothiophen-3-yl)-3,5,5-trimethylhexan-1-one
CID 115784113
(4-bromothiophen-3-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 115784148
2-(azetidin-3-yl)-1-(4-bromothiophen-3-yl)ethanone
CID 116582391
2-(aminomethyl)-1-(4-bromothiophen-3-yl)-2-ethylbutan-1-one
CID 116603910
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-bromothiophen-3-yl)ethanone
CID 116588402
2-[2-(aminomethyl)phenyl]-1-(4-bromothiophen-3-yl)ethanone
CID 116596064
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CID 79596052

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-(4-bromothiophen-3-yl)-3,3,3-trifluoropropan-1-one (CID 79596487) is 1-(4-bromothiophen-3-yl)-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-3,3,3-trifluoropropan-1-one?
The InChIKey is LVYNEYGKRIFWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3OS/c8-5-3-13-2-4(5)6(12)1-7(9,10)11/h2-3H,1H2.
What are the key properties of 1-(4-bromothiophen-3-yl)-3,3,3-trifluoropropan-1-one?
1-(4-bromothiophen-3-yl)-3,3,3-trifluoropropan-1-one has a molecular weight of 273.07 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 79596487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).