3-[1-(4-chloro-3-fluorophenyl)ethylamino]-1-methylpyrrolidin-2-one

C13H16ClFN2O — CID 103878453

IUPAC3-[1-(4-chloro-3-fluorophenyl)ethylamino]-1-methylpyrrolidin-2-one
SMILESCC(NC1CCN(C)C1=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H16ClFN2O/c1-8(9-3-4-10(14)11(15)7-9)16-12-5-6-17(2)13(12)18/h3-4,7-8,12,16H,5-6H2,1-2H3
InChIKeyNYMXZEDCTWMMNB-UHFFFAOYSA-N
MW270.74 g/mol
LogP2.36
Rot. Bonds3

About 3-[1-(4-chloro-3-fluorophenyl)ethylamino]-1-methylpyrrolidin-2-one

3-[1-(4-chloro-3-fluorophenyl)ethylamino]-1-methylpyrrolidin-2-one (PubChem CID 103878453) has the molecular formula C13H16ClFN2O and a molecular weight of 270.74 g/mol. Its IUPAC name is 3-[1-(4-chloro-3-fluorophenyl)ethylamino]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[1-(4-chloro-3-fluorophenyl)ethylamino]-1-methylpyrrolidin-2-one
PubChem CID103878453
Molecular FormulaC13H16ClFN2O
Molecular Weight270.74 g/mol
Exact Mass270.09
IUPAC Name3-[1-(4-chloro-3-fluorophenyl)ethylamino]-1-methylpyrrolidin-2-one
SMILESCC(NC1CCN(C)C1=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H16ClFN2O/c1-8(9-3-4-10(14)11(15)7-9)16-12-5-6-17(2)13(12)18/h3-4,7-8,12,16H,5-6H2,1-2H3
InChIKeyNYMXZEDCTWMMNB-UHFFFAOYSA-N
XLogP2.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.74
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-3-[1-(2,3,4-trichlorophenyl)ethylamino]pyrrolidin-2-one
CID 103902425
3-[1-(4-hydroxyphenyl)ethylamino]-1-methylpyrrolidin-2-one
CID 106253017
5-[1-(4-chloro-3-fluorophenyl)ethylamino]-1-methylpiperidin-2-one
CID 82993684
3-[1-(3-hydroxyphenyl)ethylamino]-1-methylpyrrolidin-2-one
CID 113350639
3-[1-(4-chloro-3-fluorophenyl)ethylamino]azepan-2-one
CID 82888994
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-methylpyrrolidin-2-one
CID 81373632
4-N-[1-(4-chloro-3-fluorophenyl)ethyl]cyclohexane-1,4-diamine
CID 83068982
1-methyl-3-[[(1R)-1-thiophen-2-ylethyl]amino]pyrrolidin-2-one
CID 81407977
N-[1-(4-chloro-3-fluorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 83057984
N-[1-(4-chloro-3-fluorophenyl)ethyl]-4-methylpiperazin-1-amine
CID 83069233
N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 82991599
N-[1-(4-chloro-3-fluorophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine
CID 107849957

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chloro-3-fluorophenyl)ethylamino]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[1-(4-chloro-3-fluorophenyl)ethylamino]-1-methylpyrrolidin-2-one (CID 103878453) is 3-[1-(4-chloro-3-fluorophenyl)ethylamino]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[1-(4-chloro-3-fluorophenyl)ethylamino]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[1-(4-chloro-3-fluorophenyl)ethylamino]-1-methylpyrrolidin-2-one is CC(NC1CCN(C)C1=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-[1-(4-chloro-3-fluorophenyl)ethylamino]-1-methylpyrrolidin-2-one?
The InChIKey is NYMXZEDCTWMMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O/c1-8(9-3-4-10(14)11(15)7-9)16-12-5-6-17(2)13(12)18/h3-4,7-8,12,16H,5-6H2,1-2H3.
What are the key properties of 3-[1-(4-chloro-3-fluorophenyl)ethylamino]-1-methylpyrrolidin-2-one?
3-[1-(4-chloro-3-fluorophenyl)ethylamino]-1-methylpyrrolidin-2-one has a molecular weight of 270.74 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chloro-3-fluorophenyl)ethylamino]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 103878453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).