1-(2,5-dibromothiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one

C9H7Br2F3O2S — CID 103206591

IUPAC1-(2,5-dibromothiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)c1cc(Br)sc1Br
InChIInChI=1S/C9H7Br2F3O2S/c10-7-3-5(8(11)17-7)6(15)1-2-16-4-9(12,13)14/h3H,1-2,4H2
InChIKeyWDWUNSPKJBYKNG-UHFFFAOYSA-N
MW396.02 g/mol
LogP4.42
Rot. Bonds5

About 1-(2,5-dibromothiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one

1-(2,5-dibromothiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103206591) has the molecular formula C9H7Br2F3O2S and a molecular weight of 396.02 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103206591
Molecular FormulaC9H7Br2F3O2S
Molecular Weight396.02 g/mol
Exact Mass393.85
IUPAC Name1-(2,5-dibromothiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)c1cc(Br)sc1Br
InChIInChI=1S/C9H7Br2F3O2S/c10-7-3-5(8(11)17-7)6(15)1-2-16-4-9(12,13)14/h3H,1-2,4H2
InChIKeyWDWUNSPKJBYKNG-UHFFFAOYSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

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)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103206591) is 1-(2,5-dibromothiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is O=C(CCOCC(F)(F)F)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is WDWUNSPKJBYKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2F3O2S/c10-7-3-5(8(11)17-7)6(15)1-2-16-4-9(12,13)14/h3H,1-2,4H2.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(2,5-dibromothiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 396.02 g/mol, XLogP of 4.42, 5 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)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103206591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).