1-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]pyrrolidin-2-one

C15H20BrFN2O — CID 71916310

IUPAC1-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]pyrrolidin-2-one
SMILESCC(NCCCN1CCCC1=O)c1cc(Br)ccc1F
InChIInChI=1S/C15H20BrFN2O/c1-11(13-10-12(16)5-6-14(13)17)18-7-3-9-19-8-2-4-15(19)20/h5-6,10-11,18H,2-4,7-9H2,1H3
InChIKeyHSIKZMPDBSHLGI-UHFFFAOYSA-N
MW343.24 g/mol
LogP3.25
Rot. Bonds6

About 1-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]pyrrolidin-2-one

1-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]pyrrolidin-2-one (PubChem CID 71916310) has the molecular formula C15H20BrFN2O and a molecular weight of 343.24 g/mol. Its IUPAC name is 1-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]pyrrolidin-2-one
PubChem CID71916310
Molecular FormulaC15H20BrFN2O
Molecular Weight343.24 g/mol
Exact Mass342.07
IUPAC Name1-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]pyrrolidin-2-one
SMILESCC(NCCCN1CCCC1=O)c1cc(Br)ccc1F
InChIInChI=1S/C15H20BrFN2O/c1-11(13-10-12(16)5-6-14(13)17)18-7-3-9-19-8-2-4-15(19)20/h5-6,10-11,18H,2-4,7-9H2,1H3
InChIKeyHSIKZMPDBSHLGI-UHFFFAOYSA-N
XLogP3.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]pyrrolidin-2-one (CID 71916310) is 1-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]pyrrolidin-2-one is CC(NCCCN1CCCC1=O)c1cc(Br)ccc1F.
What is the InChIKey of 1-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]pyrrolidin-2-one?
The InChIKey is HSIKZMPDBSHLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O/c1-11(13-10-12(16)5-6-14(13)17)18-7-3-9-19-8-2-4-15(19)20/h5-6,10-11,18H,2-4,7-9H2,1H3.
What are the key properties of 1-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]pyrrolidin-2-one?
1-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]pyrrolidin-2-one has a molecular weight of 343.24 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 71916310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).