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

C12H13ClFNO — CID 168507753

IUPAC4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(CCl)CC2=O)c(F)c1
InChIInChI=1S/C12H13ClFNO/c1-8-2-3-11(10(14)4-8)15-7-9(6-13)5-12(15)16/h2-4,9H,5-7H2,1H3
InChIKeySTMVRBINLRDDTG-UHFFFAOYSA-N
MW241.69 g/mol
LogP2.73
Rot. Bonds2

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

4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one (PubChem CID 168507753) has the molecular formula C12H13ClFNO and a molecular weight of 241.69 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
PubChem CID168507753
Molecular FormulaC12H13ClFNO
Molecular Weight241.69 g/mol
Exact Mass241.07
IUPAC Name4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(N2CC(CCl)CC2=O)c(F)c1
InChIInChI=1S/C12H13ClFNO/c1-8-2-3-11(10(14)4-8)15-7-9(6-13)5-12(15)16/h2-4,9H,5-7H2,1H3
InChIKeySTMVRBINLRDDTG-UHFFFAOYSA-N
XLogP2.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.69
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 168507474
4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one
CID 168507760
4-(chloromethyl)-1-(4-fluoro-3-methylphenyl)pyrrolidin-2-one
CID 168507722
1-(2-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509018
1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508533
1-(2-chloro-3-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509484
1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509375
4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one
CID 168507511
1-(2-acetyl-4-chlorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507046
4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 168507441
4-(chloromethyl)-1-(2-chloro-6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168507873
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 168508728

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one (CID 168507753) is 4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one is Cc1ccc(N2CC(CCl)CC2=O)c(F)c1.
What is the InChIKey of 4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one?
The InChIKey is STMVRBINLRDDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO/c1-8-2-3-11(10(14)4-8)15-7-9(6-13)5-12(15)16/h2-4,9H,5-7H2,1H3.
What are the key properties of 4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one?
4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one has a molecular weight of 241.69 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168507753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).