1-(5-bromothiophen-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone

C9H8BrF3O2S — CID 66275484

IUPAC1-(5-bromothiophen-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone
SMILESCC(OCC(=O)c1ccc(Br)s1)C(F)(F)F
InChIInChI=1S/C9H8BrF3O2S/c1-5(9(11,12)13)15-4-6(14)7-2-3-8(10)16-7/h2-3,5H,4H2,1H3
InChIKeyDHNCUONPBSWEHH-UHFFFAOYSA-N
MW317.13 g/mol
LogP3.66
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone

1-(5-bromothiophen-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone (PubChem CID 66275484) has the molecular formula C9H8BrF3O2S and a molecular weight of 317.13 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone
PubChem CID66275484
Molecular FormulaC9H8BrF3O2S
Molecular Weight317.13 g/mol
Exact Mass315.94
IUPAC Name1-(5-bromothiophen-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone
SMILESCC(OCC(=O)c1ccc(Br)s1)C(F)(F)F
InChIInChI=1S/C9H8BrF3O2S/c1-5(9(11,12)13)15-4-6(14)7-2-3-8(10)16-7/h2-3,5H,4H2,1H3
InChIKeyDHNCUONPBSWEHH-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromothiophen-2-yl)-2,2,3,3-tetrafluoropropan-1-one
CID 160871136
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1-(5-bromothiophen-2-yl)-2,2-difluoropropan-1-one
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CID 62774039
1-(5-bromothiophen-2-yl)-2-(dimethylamino)ethanone
CID 43794754
[2-(5-bromothiophen-2-yl)-2-oxoethyl] benzoate
CID 2099896
1-(5-bromothiophen-2-yl)-3-hydroxypropan-1-one
CID 82291001
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 4-(butan-2-ylsulfamoyl)benzoate
CID 42984824
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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone (CID 66275484) is 1-(5-bromothiophen-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone is CC(OCC(=O)c1ccc(Br)s1)C(F)(F)F.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone?
The InChIKey is DHNCUONPBSWEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O2S/c1-5(9(11,12)13)15-4-6(14)7-2-3-8(10)16-7/h2-3,5H,4H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone?
1-(5-bromothiophen-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone has a molecular weight of 317.13 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone is sourced from PubChem (CID 66275484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).