N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2,2,2-trifluoroacetamide

C9H4Br2F3NO2S — CID 14932906

IUPACN-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2,2,2-trifluoroacetamide
SMILESO=C1CC(NC(=O)C(F)(F)F)c2c(Br)sc(Br)c21
InChIInChI=1S/C9H4Br2F3NO2S/c10-6-4-2(15-8(17)9(12,13)14)1-3(16)5(4)7(11)18-6/h2H,1H2,(H,15,17)
InChIKeyDCYNBGBFOVOEAR-UHFFFAOYSA-N
MW407.01 g/mol
LogP3.58
Rot. Bonds1

About N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2,2,2-trifluoroacetamide

N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2,2,2-trifluoroacetamide (PubChem CID 14932906) has the molecular formula C9H4Br2F3NO2S and a molecular weight of 407.01 g/mol. Its IUPAC name is N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2,2,2-trifluoroacetamide
PubChem CID14932906
Molecular FormulaC9H4Br2F3NO2S
Molecular Weight407.01 g/mol
Exact Mass404.83
IUPAC NameN-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2,2,2-trifluoroacetamide
SMILESO=C1CC(NC(=O)C(F)(F)F)c2c(Br)sc(Br)c21
InChIInChI=1S/C9H4Br2F3NO2S/c10-6-4-2(15-8(17)9(12,13)14)1-3(16)5(4)7(11)18-6/h2H,1H2,(H,15,17)
InChIKeyDCYNBGBFOVOEAR-UHFFFAOYSA-N
XLogP3.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.01
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2,2,2-trifluoroacetamide (CID 14932906) is N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2,2,2-trifluoroacetamide is O=C1CC(NC(=O)C(F)(F)F)c2c(Br)sc(Br)c21.
What is the InChIKey of N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2,2,2-trifluoroacetamide?
The InChIKey is DCYNBGBFOVOEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br2F3NO2S/c10-6-4-2(15-8(17)9(12,13)14)1-3(16)5(4)7(11)18-6/h2H,1H2,(H,15,17).
What are the key properties of N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2,2,2-trifluoroacetamide?
N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2,2,2-trifluoroacetamide has a molecular weight of 407.01 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dibromo-4-oxo-5,6-dihydrocyclopenta[c]thiophen-6-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 14932906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).