1-(2,5-dibromothiophen-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone

C9H7Br2F3O2S — CID 66275904

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone
SMILESCC(OCC(=O)c1cc(Br)sc1Br)C(F)(F)F
InChIInChI=1S/C9H7Br2F3O2S/c1-4(9(12,13)14)16-3-6(15)5-2-7(10)17-8(5)11/h2,4H,3H2,1H3
InChIKeyBKHIGRLFYIEJMP-UHFFFAOYSA-N
MW396.02 g/mol
LogP4.42
Rot. Bonds4

About 1-(2,5-dibromothiophen-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone

1-(2,5-dibromothiophen-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone (PubChem CID 66275904) has the molecular formula C9H7Br2F3O2S and a molecular weight of 396.02 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone
PubChem CID66275904
Molecular FormulaC9H7Br2F3O2S
Molecular Weight396.02 g/mol
Exact Mass393.85
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone
SMILESCC(OCC(=O)c1cc(Br)sc1Br)C(F)(F)F
InChIInChI=1S/C9H7Br2F3O2S/c1-4(9(12,13)14)16-3-6(15)5-2-7(10)17-8(5)11/h2,4H,3H2,1H3
InChIKeyBKHIGRLFYIEJMP-UHFFFAOYSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.02
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone (CID 66275904) is 1-(2,5-dibromothiophen-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone is CC(OCC(=O)c1cc(Br)sc1Br)C(F)(F)F.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone?
The InChIKey is BKHIGRLFYIEJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2F3O2S/c1-4(9(12,13)14)16-3-6(15)5-2-7(10)17-8(5)11/h2,4H,3H2,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone has a molecular weight of 396.02 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanone is sourced from PubChem (CID 66275904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).