1-(4-bromo-2,5-difluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one

C13H15BrF2N2O — CID 107608068

IUPAC1-(4-bromo-2,5-difluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one
SMILESCC(C)NC1CCN(c2cc(F)c(Br)cc2F)C1=O
InChIInChI=1S/C13H15BrF2N2O/c1-7(2)17-11-3-4-18(13(11)19)12-6-9(15)8(14)5-10(12)16/h5-7,11,17H,3-4H2,1-2H3
InChIKeyPYFLWWZUADIBDV-UHFFFAOYSA-N
MW333.18 g/mol
LogP2.83
Rot. Bonds3

About 1-(4-bromo-2,5-difluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one

1-(4-bromo-2,5-difluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one (PubChem CID 107608068) has the molecular formula C13H15BrF2N2O and a molecular weight of 333.18 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one
PubChem CID107608068
Molecular FormulaC13H15BrF2N2O
Molecular Weight333.18 g/mol
Exact Mass332.03
IUPAC Name1-(4-bromo-2,5-difluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one
SMILESCC(C)NC1CCN(c2cc(F)c(Br)cc2F)C1=O
InChIInChI=1S/C13H15BrF2N2O/c1-7(2)17-11-3-4-18(13(11)19)12-6-9(15)8(14)5-10(12)16/h5-7,11,17H,3-4H2,1-2H3
InChIKeyPYFLWWZUADIBDV-UHFFFAOYSA-N
XLogP2.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one (CID 107608068) is 1-(4-bromo-2,5-difluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one is CC(C)NC1CCN(c2cc(F)c(Br)cc2F)C1=O.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one?
The InChIKey is PYFLWWZUADIBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2N2O/c1-7(2)17-11-3-4-18(13(11)19)12-6-9(15)8(14)5-10(12)16/h5-7,11,17H,3-4H2,1-2H3.
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one?
1-(4-bromo-2,5-difluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one has a molecular weight of 333.18 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one is sourced from PubChem (CID 107608068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).