4-(bromomethyl)-1-(1-ethoxy-4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidin-2-one

C11H13BrF3NO3 — CID 168503824

IUPAC4-(bromomethyl)-1-(1-ethoxy-4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidin-2-one
SMILESCCOC(=CC(=O)C(F)(F)F)N1CC(CBr)CC1=O
InChIInChI=1S/C11H13BrF3NO3/c1-2-19-10(4-8(17)11(13,14)15)16-6-7(5-12)3-9(16)18/h4,7H,2-3,5-6H2,1H3
InChIKeyXRLLZCCOKZLCKI-UHFFFAOYSA-N
MW344.13 g/mol
LogP2.24
Rot. Bonds5

About 4-(bromomethyl)-1-(1-ethoxy-4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidin-2-one

4-(bromomethyl)-1-(1-ethoxy-4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidin-2-one (PubChem CID 168503824) has the molecular formula C11H13BrF3NO3 and a molecular weight of 344.13 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(1-ethoxy-4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(1-ethoxy-4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidin-2-one
PubChem CID168503824
Molecular FormulaC11H13BrF3NO3
Molecular Weight344.13 g/mol
Exact Mass343.00
IUPAC Name4-(bromomethyl)-1-(1-ethoxy-4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidin-2-one
SMILESCCOC(=CC(=O)C(F)(F)F)N1CC(CBr)CC1=O
InChIInChI=1S/C11H13BrF3NO3/c1-2-19-10(4-8(17)11(13,14)15)16-6-7(5-12)3-9(16)18/h4,7H,2-3,5-6H2,1H3
InChIKeyXRLLZCCOKZLCKI-UHFFFAOYSA-N
XLogP2.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.13
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(1-ethoxy-4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(1-ethoxy-4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidin-2-one (CID 168503824) is 4-(bromomethyl)-1-(1-ethoxy-4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(1-ethoxy-4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(1-ethoxy-4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidin-2-one is CCOC(=CC(=O)C(F)(F)F)N1CC(CBr)CC1=O.
What is the InChIKey of 4-(bromomethyl)-1-(1-ethoxy-4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidin-2-one?
The InChIKey is XRLLZCCOKZLCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO3/c1-2-19-10(4-8(17)11(13,14)15)16-6-7(5-12)3-9(16)18/h4,7H,2-3,5-6H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(1-ethoxy-4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidin-2-one?
4-(bromomethyl)-1-(1-ethoxy-4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidin-2-one has a molecular weight of 344.13 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(1-ethoxy-4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidin-2-one is sourced from PubChem (CID 168503824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).