4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one

C12H13ClFNO2 — CID 168507474

IUPAC4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2CC(CCl)CC2=O)c(F)c1
InChIInChI=1S/C12H13ClFNO2/c1-17-9-2-3-11(10(14)5-9)15-7-8(6-13)4-12(15)16/h2-3,5,8H,4,6-7H2,1H3
InChIKeyJIKHTJAWGUMGDR-UHFFFAOYSA-N
MW257.69 g/mol
LogP2.43
Rot. Bonds3

About 4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one

4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 168507474) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one
PubChem CID168507474
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2CC(CCl)CC2=O)c(F)c1
InChIInChI=1S/C12H13ClFNO2/c1-17-9-2-3-11(10(14)5-9)15-7-8(6-13)4-12(15)16/h2-3,5,8H,4,6-7H2,1H3
InChIKeyJIKHTJAWGUMGDR-UHFFFAOYSA-N
XLogP2.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168507470
[1-(2-fluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675660
4-(chloromethyl)-1-(5-methoxy-2-methylphenyl)pyrrolidin-2-one
CID 168507830
4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 168507753
methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoate
CID 168507337
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile
CID 168507477
4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one
CID 168507511
4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 168507441
methyl 5-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507331
4-(chloromethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168507489
1-(2-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509018
4-(chloromethyl)-1-(4-fluoro-3-methylphenyl)pyrrolidin-2-one
CID 168507722

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one (CID 168507474) is 4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one is COc1ccc(N2CC(CCl)CC2=O)c(F)c1.
What is the InChIKey of 4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is JIKHTJAWGUMGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c1-17-9-2-3-11(10(14)5-9)15-7-8(6-13)4-12(15)16/h2-3,5,8H,4,6-7H2,1H3.
What are the key properties of 4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one?
4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 257.69 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168507474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).