4-(chloromethyl)-1-[1-(2,4-difluorophenyl)ethyl]pyrrolidin-2-one

C13H14ClF2NO — CID 168506566

IUPAC4-(chloromethyl)-1-[1-(2,4-difluorophenyl)ethyl]pyrrolidin-2-one
SMILESCC(c1ccc(F)cc1F)N1CC(CCl)CC1=O
InChIInChI=1S/C13H14ClF2NO/c1-8(11-3-2-10(15)5-12(11)16)17-7-9(6-14)4-13(17)18/h2-3,5,8-9H,4,6-7H2,1H3
InChIKeyNEPMUYTUHJTDJP-UHFFFAOYSA-N
MW273.71 g/mol
LogP3.11
Rot. Bonds3

About 4-(chloromethyl)-1-[1-(2,4-difluorophenyl)ethyl]pyrrolidin-2-one

4-(chloromethyl)-1-[1-(2,4-difluorophenyl)ethyl]pyrrolidin-2-one (PubChem CID 168506566) has the molecular formula C13H14ClF2NO and a molecular weight of 273.71 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[1-(2,4-difluorophenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[1-(2,4-difluorophenyl)ethyl]pyrrolidin-2-one
PubChem CID168506566
Molecular FormulaC13H14ClF2NO
Molecular Weight273.71 g/mol
Exact Mass273.07
IUPAC Name4-(chloromethyl)-1-[1-(2,4-difluorophenyl)ethyl]pyrrolidin-2-one
SMILESCC(c1ccc(F)cc1F)N1CC(CCl)CC1=O
InChIInChI=1S/C13H14ClF2NO/c1-8(11-3-2-10(15)5-12(11)16)17-7-9(6-14)4-13(17)18/h2-3,5,8-9H,4,6-7H2,1H3
InChIKeyNEPMUYTUHJTDJP-UHFFFAOYSA-N
XLogP3.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.71
LogP ≤ 53.11
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

S-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665911
[1-[1-(2,5-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674739
4-(chloromethyl)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 168506584
4-(chloromethyl)-1-(1-thiophen-2-ylethyl)pyrrolidin-2-one
CID 168506589
2-(4-amino-2-oxopyrrolidin-1-yl)-2-(2,4-difluorophenyl)acetic acid
CID 168698885
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-fluorophenyl)acetic acid
CID 168506703
1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669233
4-(chloromethyl)-1-[(2S)-1-hydroxy-4-methylpentan-2-yl]pyrrolidin-2-one
CID 168506526
1-(2-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509018
1-[2-amino-2-(2,4-difluorophenyl)ethyl]-4-propylpyrrolidin-2-one
CID 107523045
1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669235
4-(chloromethyl)-1-[4-(4-methoxyphenyl)butan-2-yl]pyrrolidin-2-one
CID 168506535

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[1-(2,4-difluorophenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[1-(2,4-difluorophenyl)ethyl]pyrrolidin-2-one (CID 168506566) is 4-(chloromethyl)-1-[1-(2,4-difluorophenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[1-(2,4-difluorophenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[1-(2,4-difluorophenyl)ethyl]pyrrolidin-2-one is CC(c1ccc(F)cc1F)N1CC(CCl)CC1=O.
What is the InChIKey of 4-(chloromethyl)-1-[1-(2,4-difluorophenyl)ethyl]pyrrolidin-2-one?
The InChIKey is NEPMUYTUHJTDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2NO/c1-8(11-3-2-10(15)5-12(11)16)17-7-9(6-14)4-13(17)18/h2-3,5,8-9H,4,6-7H2,1H3.
What are the key properties of 4-(chloromethyl)-1-[1-(2,4-difluorophenyl)ethyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[1-(2,4-difluorophenyl)ethyl]pyrrolidin-2-one has a molecular weight of 273.71 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[1-(2,4-difluorophenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 168506566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).