1-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one

C13H11ClF3NO — CID 168686338

IUPAC1-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2ccc(C(F)(F)F)c(Cl)c2)C1
InChIInChI=1S/C13H11ClF3NO/c1-2-8-5-12(19)18(7-8)9-3-4-10(11(14)6-9)13(15,16)17/h2-4,6,8H,1,5,7H2
InChIKeyFTTMDXLFHFJAOH-UHFFFAOYSA-N
MW289.68 g/mol
LogP3.90
Rot. Bonds2

About 1-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one

1-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one (PubChem CID 168686338) has the molecular formula C13H11ClF3NO and a molecular weight of 289.68 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one
PubChem CID168686338
Molecular FormulaC13H11ClF3NO
Molecular Weight289.68 g/mol
Exact Mass289.05
IUPAC Name1-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2ccc(C(F)(F)F)c(Cl)c2)C1
InChIInChI=1S/C13H11ClF3NO/c1-2-8-5-12(19)18(7-8)9-3-4-10(11(14)6-9)13(15,16)17/h2-4,6,8H,1,5,7H2
InChIKeyFTTMDXLFHFJAOH-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

1-[5-chloro-2-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one
CID 168686213
1-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168692129
1-(3-bromo-4-chlorophenyl)-4-ethenylpyrrolidin-2-one
CID 168685785
1-(3,5-dichloro-4-hydroxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168685956
4-ethenyl-1-[5-methyl-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168684943
4-ethenyl-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 168684815
4-ethenyl-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168686502
4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
CID 168685791
1-(2,6-dichloro-4-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686355
4-ethenyl-1-[4-(4-fluorophenyl)phenyl]pyrrolidin-2-one
CID 168685874
4-ethenyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-2-one
CID 168686334
1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbaldehyde
CID 170357825

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one (CID 168686338) is 1-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(c2ccc(C(F)(F)F)c(Cl)c2)C1.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one?
The InChIKey is FTTMDXLFHFJAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NO/c1-2-8-5-12(19)18(7-8)9-3-4-10(11(14)6-9)13(15,16)17/h2-4,6,8H,1,5,7H2.
What are the key properties of 1-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one?
1-[3-chloro-4-(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-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168686338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).