N-[(4R,5S)-5-bromo-6-oxo-4,5-dihydrocyclopenta[b]thiophen-4-yl]-2,2,2-trifluoroacetamide

C9H5BrF3NO2S — CID 1474718

IUPACN-[(4R,5S)-5-bromo-6-oxo-4,5-dihydrocyclopenta[b]thiophen-4-yl]-2,2,2-trifluoroacetamide
SMILESO=C1c2sccc2[C@@H](NC(=O)C(F)(F)F)[C@@H]1Br
InChIInChI=1S/C9H5BrF3NO2S/c10-4-5(14-8(16)9(11,12)13)3-1-2-17-7(3)6(4)15/h1-2,4-5H,(H,14,16)/t4-,5+/m0/s1
InChIKeyJORNURPRWBYZSD-CRCLSJGQSA-N
MW328.11 g/mol
LogP2.43
Rot. Bonds1

About N-[(4R,5S)-5-bromo-6-oxo-4,5-dihydrocyclopenta[b]thiophen-4-yl]-2,2,2-trifluoroacetamide

N-[(4R,5S)-5-bromo-6-oxo-4,5-dihydrocyclopenta[b]thiophen-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 1474718) has the molecular formula C9H5BrF3NO2S and a molecular weight of 328.11 g/mol. Its IUPAC name is N-[(4R,5S)-5-bromo-6-oxo-4,5-dihydrocyclopenta[b]thiophen-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4R,5S)-5-bromo-6-oxo-4,5-dihydrocyclopenta[b]thiophen-4-yl]-2,2,2-trifluoroacetamide
PubChem CID1474718
Molecular FormulaC9H5BrF3NO2S
Molecular Weight328.11 g/mol
Exact Mass326.92
IUPAC NameN-[(4R,5S)-5-bromo-6-oxo-4,5-dihydrocyclopenta[b]thiophen-4-yl]-2,2,2-trifluoroacetamide
SMILESO=C1c2sccc2[C@@H](NC(=O)C(F)(F)F)[C@@H]1Br
InChIInChI=1S/C9H5BrF3NO2S/c10-4-5(14-8(16)9(11,12)13)3-1-2-17-7(3)6(4)15/h1-2,4-5H,(H,14,16)/t4-,5+/m0/s1
InChIKeyJORNURPRWBYZSD-CRCLSJGQSA-N
XLogP2.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.11
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-5-bromo-6-oxo-4,5-dihydrocyclopenta[b]thiophen-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4R,5S)-5-bromo-6-oxo-4,5-dihydrocyclopenta[b]thiophen-4-yl]-2,2,2-trifluoroacetamide (CID 1474718) is N-[(4R,5S)-5-bromo-6-oxo-4,5-dihydrocyclopenta[b]thiophen-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4R,5S)-5-bromo-6-oxo-4,5-dihydrocyclopenta[b]thiophen-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4R,5S)-5-bromo-6-oxo-4,5-dihydrocyclopenta[b]thiophen-4-yl]-2,2,2-trifluoroacetamide is O=C1c2sccc2[C@@H](NC(=O)C(F)(F)F)[C@@H]1Br.
What is the InChIKey of N-[(4R,5S)-5-bromo-6-oxo-4,5-dihydrocyclopenta[b]thiophen-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is JORNURPRWBYZSD-CRCLSJGQSA-N. The full InChI is InChI=1S/C9H5BrF3NO2S/c10-4-5(14-8(16)9(11,12)13)3-1-2-17-7(3)6(4)15/h1-2,4-5H,(H,14,16)/t4-,5+/m0/s1.
What are the key properties of N-[(4R,5S)-5-bromo-6-oxo-4,5-dihydrocyclopenta[b]thiophen-4-yl]-2,2,2-trifluoroacetamide?
N-[(4R,5S)-5-bromo-6-oxo-4,5-dihydrocyclopenta[b]thiophen-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 328.11 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-5-bromo-6-oxo-4,5-dihydrocyclopenta[b]thiophen-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 1474718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).