1-[5-chloro-2-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one

C13H11ClF3NO — CID 168686213

IUPAC1-[5-chloro-2-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2cc(Cl)ccc2C(F)(F)F)C1
InChIInChI=1S/C13H11ClF3NO/c1-2-8-5-12(19)18(7-8)11-6-9(14)3-4-10(11)13(15,16)17/h2-4,6,8H,1,5,7H2
InChIKeyRPDQCHZKVRYZKT-UHFFFAOYSA-N
MW289.68 g/mol
LogP3.90
Rot. Bonds2

About 1-[5-chloro-2-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one

1-[5-chloro-2-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one (PubChem CID 168686213) has the molecular formula C13H11ClF3NO and a molecular weight of 289.68 g/mol. Its IUPAC name is 1-[5-chloro-2-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-chloro-2-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one
PubChem CID168686213
Molecular FormulaC13H11ClF3NO
Molecular Weight289.68 g/mol
Exact Mass289.05
IUPAC Name1-[5-chloro-2-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2cc(Cl)ccc2C(F)(F)F)C1
InChIInChI=1S/C13H11ClF3NO/c1-2-8-5-12(19)18(7-8)11-6-9(14)3-4-10(11)13(15,16)17/h2-4,6,8H,1,5,7H2
InChIKeyRPDQCHZKVRYZKT-UHFFFAOYSA-N
XLogP3.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-ethenyl-1-[5-methyl-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168684943
1-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one
CID 168686338
1-(5-chloro-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684807
1-(5-chloro-2-hydroxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168685740
4-ethenyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168686481
1-(5-chloro-2,4-difluorophenyl)-4-ethenylpyrrolidin-2-one
CID 168685609
4-ethenyl-1-(2,3,4-trifluorophenyl)pyrrolidin-2-one
CID 168685621
1-(2-chloro-4-fluorophenyl)-4-ethenylpyrrolidin-2-one
CID 168686018
4-ethenyl-1-(2,4,6-trichlorophenyl)pyrrolidin-2-one
CID 168685589
1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one
CID 168685708
1-[4-chloro-6-(trifluoromethyl)pyrimidin-2-yl]-4-ethenylpyrrolidin-2-one
CID 168686598
1-(2,5-difluoro-4-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684654

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-[5-chloro-2-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one (CID 168686213) is 1-[5-chloro-2-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-[5-chloro-2-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-[5-chloro-2-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(c2cc(Cl)ccc2C(F)(F)F)C1.
What is the InChIKey of 1-[5-chloro-2-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one?
The InChIKey is RPDQCHZKVRYZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NO/c1-2-8-5-12(19)18(7-8)11-6-9(14)3-4-10(11)13(15,16)17/h2-4,6,8H,1,5,7H2.
What are the key properties of 1-[5-chloro-2-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one?
1-[5-chloro-2-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one has a molecular weight of 289.68 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168686213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).