1-[(3-chloro-2-fluorophenyl)methyl]-4-ethenylpyrrolidin-2-one

C13H13ClFNO — CID 168685468

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(Cc2cccc(Cl)c2F)C1
InChIInChI=1S/C13H13ClFNO/c1-2-9-6-12(17)16(7-9)8-10-4-3-5-11(14)13(10)15/h2-5,9H,1,6-8H2
InChIKeyFFSKSXUPBKDPIP-UHFFFAOYSA-N
MW253.70 g/mol
LogP3.01
Rot. Bonds3

About 1-[(3-chloro-2-fluorophenyl)methyl]-4-ethenylpyrrolidin-2-one

1-[(3-chloro-2-fluorophenyl)methyl]-4-ethenylpyrrolidin-2-one (PubChem CID 168685468) has the molecular formula C13H13ClFNO and a molecular weight of 253.70 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-4-ethenylpyrrolidin-2-one
PubChem CID168685468
Molecular FormulaC13H13ClFNO
Molecular Weight253.70 g/mol
Exact Mass253.07
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(Cc2cccc(Cl)c2F)C1
InChIInChI=1S/C13H13ClFNO/c1-2-9-6-12(17)16(7-9)8-10-4-3-5-11(14)13(10)15/h2-5,9H,1,6-8H2
InChIKeyFFSKSXUPBKDPIP-UHFFFAOYSA-N
XLogP3.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 53.01
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-(aminomethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidin-2-one
CID 168660373
1-[[2-(difluoromethoxy)phenyl]methyl]-4-ethenylpyrrolidin-2-one
CID 168685426
1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 83192525
1-[(2-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)pyrrolidin-2-one
CID 168508474
1-[(2,3-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663225
N-[(3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl]but-3-enamide
CID 42395266
1-(2-amino-6-chlorophenyl)-4-ethenylpyrrolidin-2-one
CID 168686471
1-[(2,5-dimethoxyphenyl)methyl]-4-ethenylpyrrolidin-2-one
CID 168684467
methyl 1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 168694327
4-ethenyl-1-(2-hydroxyethyl)pyrrolidin-2-one
CID 168685259
4-ethenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidin-2-one
CID 168684919
4-ethenyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-one
CID 168685494

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-ethenylpyrrolidin-2-one (CID 168685468) is 1-[(3-chloro-2-fluorophenyl)methyl]-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(Cc2cccc(Cl)c2F)C1.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-4-ethenylpyrrolidin-2-one?
The InChIKey is FFSKSXUPBKDPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO/c1-2-9-6-12(17)16(7-9)8-10-4-3-5-11(14)13(10)15/h2-5,9H,1,6-8H2.
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-4-ethenylpyrrolidin-2-one?
1-[(3-chloro-2-fluorophenyl)methyl]-4-ethenylpyrrolidin-2-one has a molecular weight of 253.70 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168685468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).