1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-ethenylpyrrolidin-2-one

C12H10BrF3N2O — CID 168685548

IUPAC1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2ncc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C12H10BrF3N2O/c1-2-7-3-10(19)18(6-7)11-9(12(14,15)16)4-8(13)5-17-11/h2,4-5,7H,1,3,6H2
InChIKeyGCFGDMKHBYIVAG-UHFFFAOYSA-N
MW335.12 g/mol
LogP3.40
Rot. Bonds2

About 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-ethenylpyrrolidin-2-one

1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-ethenylpyrrolidin-2-one (PubChem CID 168685548) has the molecular formula C12H10BrF3N2O and a molecular weight of 335.12 g/mol. Its IUPAC name is 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-ethenylpyrrolidin-2-one
PubChem CID168685548
Molecular FormulaC12H10BrF3N2O
Molecular Weight335.12 g/mol
Exact Mass333.99
IUPAC Name1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2ncc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C12H10BrF3N2O/c1-2-7-3-10(19)18(6-7)11-9(12(14,15)16)4-8(13)5-17-11/h2,4-5,7H,1,3,6H2
InChIKeyGCFGDMKHBYIVAG-UHFFFAOYSA-N
XLogP3.40
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-5-chloro-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686176
1-(5-bromo-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168685937
1-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one
CID 168686153
1-(3,5-dibromo-4-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168685536
1-[5-chloro-2-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one
CID 168686213
4-ethenyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one
CID 168686316
1-(3-bromo-6-chloropyrazin-2-yl)-4-ethenylpyrrolidin-2-one
CID 168686615
1-(3-bromo-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686184
1-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one
CID 168686338
4-ethenyl-1-[5-methyl-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168684943
1-(5,6-diaminopyrimidin-4-yl)-4-ethenylpyrrolidin-2-one
CID 168686241
1-(2,5-dibromophenyl)-4-ethenylpyrrolidin-2-one
CID 168685715

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-ethenylpyrrolidin-2-one (CID 168685548) is 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(c2ncc(Br)cc2C(F)(F)F)C1.
What is the InChIKey of 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-ethenylpyrrolidin-2-one?
The InChIKey is GCFGDMKHBYIVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O/c1-2-7-3-10(19)18(6-7)11-9(12(14,15)16)4-8(13)5-17-11/h2,4-5,7H,1,3,6H2.
What are the key properties of 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-ethenylpyrrolidin-2-one?
1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-ethenylpyrrolidin-2-one has a molecular weight of 335.12 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168685548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).