[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dibromothiophene-2-carboxylate

C9H6Br2F3NO3S — CID 2404755

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dibromothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc(Br)c(Br)s1)NCC(F)(F)F
InChIInChI=1S/C9H6Br2F3NO3S/c10-4-1-5(19-7(4)11)8(17)18-2-6(16)15-3-9(12,13)14/h1H,2-3H2,(H,15,16)
InChIKeyYOMUMWWURLRCQP-UHFFFAOYSA-N
MW425.02 g/mol
LogP3.11
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dibromothiophene-2-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dibromothiophene-2-carboxylate (PubChem CID 2404755) has the molecular formula C9H6Br2F3NO3S and a molecular weight of 425.02 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dibromothiophene-2-carboxylate
PubChem CID2404755
Molecular FormulaC9H6Br2F3NO3S
Molecular Weight425.02 g/mol
Exact Mass422.84
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dibromothiophene-2-carboxylate
SMILESO=C(COC(=O)c1cc(Br)c(Br)s1)NCC(F)(F)F
InChIInChI=1S/C9H6Br2F3NO3S/c10-4-1-5(19-7(4)11)8(17)18-2-6(16)15-3-9(12,13)14/h1H,2-3H2,(H,15,16)
InChIKeyYOMUMWWURLRCQP-UHFFFAOYSA-N
XLogP3.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.02
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dibromothiophene-2-carboxylate (CID 2404755) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dibromothiophene-2-carboxylate is O=C(COC(=O)c1cc(Br)c(Br)s1)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dibromothiophene-2-carboxylate?
The InChIKey is YOMUMWWURLRCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2F3NO3S/c10-4-1-5(19-7(4)11)8(17)18-2-6(16)15-3-9(12,13)14/h1H,2-3H2,(H,15,16).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dibromothiophene-2-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dibromothiophene-2-carboxylate has a molecular weight of 425.02 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 2404755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).