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

C9H4Br2F6O2S — CID 102722490

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone
SMILESO=C(COC(C(F)(F)F)C(F)(F)F)c1cc(Br)sc1Br
InChIInChI=1S/C9H4Br2F6O2S/c10-5-1-3(6(11)20-5)4(18)2-19-7(8(12,13)14)9(15,16)17/h1,7H,2H2
InChIKeyNYHIFKFXPWYWBD-UHFFFAOYSA-N
MW449.99 g/mol
LogP4.97
Rot. Bonds4

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

1-(2,5-dibromothiophen-3-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone (PubChem CID 102722490) has the molecular formula C9H4Br2F6O2S and a molecular weight of 449.99 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone
PubChem CID102722490
Molecular FormulaC9H4Br2F6O2S
Molecular Weight449.99 g/mol
Exact Mass447.82
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone
SMILESO=C(COC(C(F)(F)F)C(F)(F)F)c1cc(Br)sc1Br
InChIInChI=1S/C9H4Br2F6O2S/c10-5-1-3(6(11)20-5)4(18)2-19-7(8(12,13)14)9(15,16)17/h1,7H,2H2
InChIKeyNYHIFKFXPWYWBD-UHFFFAOYSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 54.97
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-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone (CID 102722490) is 1-(2,5-dibromothiophen-3-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone is O=C(COC(C(F)(F)F)C(F)(F)F)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone?
The InChIKey is NYHIFKFXPWYWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br2F6O2S/c10-5-1-3(6(11)20-5)4(18)2-19-7(8(12,13)14)9(15,16)17/h1,7H,2H2.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone has a molecular weight of 449.99 g/mol, XLogP of 4.97, 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-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone is sourced from PubChem (CID 102722490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).