1-[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one

C11H9ClF3N3O — CID 168686598

IUPAC1-[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2nc(Cl)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C11H9ClF3N3O/c1-2-6-3-9(19)18(5-6)10-16-7(11(13,14)15)4-8(12)17-10/h2,4,6H,1,3,5H2
InChIKeyUPZGIGLMRJGGFF-UHFFFAOYSA-N
MW291.66 g/mol
LogP2.69
Rot. Bonds2

About 1-[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one

1-[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one (PubChem CID 168686598) has the molecular formula C11H9ClF3N3O and a molecular weight of 291.66 g/mol. Its IUPAC name is 1-[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one
PubChem CID168686598
Molecular FormulaC11H9ClF3N3O
Molecular Weight291.66 g/mol
Exact Mass291.04
IUPAC Name1-[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2nc(Cl)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C11H9ClF3N3O/c1-2-6-3-9(19)18(5-6)10-16-7(11(13,14)15)4-8(12)17-10/h2,4,6H,1,3,5H2
InChIKeyUPZGIGLMRJGGFF-UHFFFAOYSA-N
XLogP2.69
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.66
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one (CID 168686598) is 1-[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(c2nc(Cl)cc(C(F)(F)F)n2)C1.
What is the InChIKey of 1-[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one?
The InChIKey is UPZGIGLMRJGGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3O/c1-2-6-3-9(19)18(5-6)10-16-7(11(13,14)15)4-8(12)17-10/h2,4,6H,1,3,5H2.
What are the key properties of 1-[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one?
1-[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one has a molecular weight of 291.66 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168686598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).