1-(2,5-dibromothiophen-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone

C10H9Br2F3O2S — CID 82788274

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone
SMILESO=C(COCCCC(F)(F)F)c1cc(Br)sc1Br
InChIInChI=1S/C10H9Br2F3O2S/c11-8-4-6(9(12)18-8)7(16)5-17-3-1-2-10(13,14)15/h4H,1-3,5H2
InChIKeyKORZJJUWXWZHOY-UHFFFAOYSA-N
MW410.05 g/mol
LogP4.81
Rot. Bonds6

About 1-(2,5-dibromothiophen-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone

1-(2,5-dibromothiophen-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone (PubChem CID 82788274) has the molecular formula C10H9Br2F3O2S and a molecular weight of 410.05 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone
PubChem CID82788274
Molecular FormulaC10H9Br2F3O2S
Molecular Weight410.05 g/mol
Exact Mass407.86
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone
SMILESO=C(COCCCC(F)(F)F)c1cc(Br)sc1Br
InChIInChI=1S/C10H9Br2F3O2S/c11-8-4-6(9(12)18-8)7(16)5-17-3-1-2-10(13,14)15/h4H,1-3,5H2
InChIKeyKORZJJUWXWZHOY-UHFFFAOYSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.05
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone (CID 82788274) is 1-(2,5-dibromothiophen-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone is O=C(COCCCC(F)(F)F)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone?
The InChIKey is KORZJJUWXWZHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2F3O2S/c11-8-4-6(9(12)18-8)7(16)5-17-3-1-2-10(13,14)15/h4H,1-3,5H2.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(4,4,4-trifluorobutoxy)ethanone has a molecular weight of 410.05 g/mol, XLogP of 4.81, 6 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-(4,4,4-trifluorobutoxy)ethanone is sourced from PubChem (CID 82788274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).