3-(ethylamino)-1-(2,3,4-trifluorophenyl)pyrrolidin-2-one

C12H13F3N2O — CID 54972958

IUPAC3-(ethylamino)-1-(2,3,4-trifluorophenyl)pyrrolidin-2-one
SMILESCCNC1CCN(c2ccc(F)c(F)c2F)C1=O
InChIInChI=1S/C12H13F3N2O/c1-2-16-8-5-6-17(12(8)18)9-4-3-7(13)10(14)11(9)15/h3-4,8,16H,2,5-6H2,1H3
InChIKeyVSLYWSZFVAOWGM-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.82
Rot. Bonds3

About 3-(ethylamino)-1-(2,3,4-trifluorophenyl)pyrrolidin-2-one

3-(ethylamino)-1-(2,3,4-trifluorophenyl)pyrrolidin-2-one (PubChem CID 54972958) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 3-(ethylamino)-1-(2,3,4-trifluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(ethylamino)-1-(2,3,4-trifluorophenyl)pyrrolidin-2-one
PubChem CID54972958
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name3-(ethylamino)-1-(2,3,4-trifluorophenyl)pyrrolidin-2-one
SMILESCCNC1CCN(c2ccc(F)c(F)c2F)C1=O
InChIInChI=1S/C12H13F3N2O/c1-2-16-8-5-6-17(12(8)18)9-4-3-7(13)10(14)11(9)15/h3-4,8,16H,2,5-6H2,1H3
InChIKeyVSLYWSZFVAOWGM-UHFFFAOYSA-N
XLogP1.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-1-(2,3,4-trifluorophenyl)pyrrolidin-2-one?
The IUPAC name of 3-(ethylamino)-1-(2,3,4-trifluorophenyl)pyrrolidin-2-one (CID 54972958) is 3-(ethylamino)-1-(2,3,4-trifluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-(ethylamino)-1-(2,3,4-trifluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 3-(ethylamino)-1-(2,3,4-trifluorophenyl)pyrrolidin-2-one is CCNC1CCN(c2ccc(F)c(F)c2F)C1=O.
What is the InChIKey of 3-(ethylamino)-1-(2,3,4-trifluorophenyl)pyrrolidin-2-one?
The InChIKey is VSLYWSZFVAOWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-2-16-8-5-6-17(12(8)18)9-4-3-7(13)10(14)11(9)15/h3-4,8,16H,2,5-6H2,1H3.
What are the key properties of 3-(ethylamino)-1-(2,3,4-trifluorophenyl)pyrrolidin-2-one?
3-(ethylamino)-1-(2,3,4-trifluorophenyl)pyrrolidin-2-one has a molecular weight of 258.24 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-1-(2,3,4-trifluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 54972958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).