1-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one

C11H9BrF3N3O — CID 168686153

IUPAC1-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2ncc(Br)c(C(F)(F)F)n2)C1
InChIInChI=1S/C11H9BrF3N3O/c1-2-6-3-8(19)18(5-6)10-16-4-7(12)9(17-10)11(13,14)15/h2,4,6H,1,3,5H2
InChIKeyIWFTVEGTLFNDOC-UHFFFAOYSA-N
MW336.11 g/mol
LogP2.80
Rot. Bonds2

About 1-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one

1-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one (PubChem CID 168686153) has the molecular formula C11H9BrF3N3O and a molecular weight of 336.11 g/mol. Its IUPAC name is 1-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one
PubChem CID168686153
Molecular FormulaC11H9BrF3N3O
Molecular Weight336.11 g/mol
Exact Mass334.99
IUPAC Name1-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2ncc(Br)c(C(F)(F)F)n2)C1
InChIInChI=1S/C11H9BrF3N3O/c1-2-6-3-8(19)18(5-6)10-16-4-7(12)9(17-10)11(13,14)15/h2,4,6H,1,3,5H2
InChIKeyIWFTVEGTLFNDOC-UHFFFAOYSA-N
XLogP2.80
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-1-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one
CID 168660952
1-(4-bromopyrimidin-2-yl)-4-ethenylpyrrolidin-2-one
CID 168686679
1-(3,5-dibromo-4-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168685536
1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-ethenylpyrrolidin-2-one
CID 168685548
4-ethenyl-1-pyrimidin-2-ylpyrrolidin-2-one
CID 168686694
1-[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one
CID 168686598
1-(5,6-dibromo-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686161
1-(5-bromo-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168685937
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-5-chloro-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686176
1-(3-bromo-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686184

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one (CID 168686153) is 1-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(c2ncc(Br)c(C(F)(F)F)n2)C1.
What is the InChIKey of 1-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one?
The InChIKey is IWFTVEGTLFNDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N3O/c1-2-6-3-8(19)18(5-6)10-16-4-7(12)9(17-10)11(13,14)15/h2,4,6H,1,3,5H2.
What are the key properties of 1-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one?
1-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one has a molecular weight of 336.11 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-4-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168686153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).