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

C10H8BrF2NO — CID 138393136

IUPAC4-(3-bromo-4,5-difluorophenyl)pyrrolidin-2-one
SMILESO=C1CC(c2cc(F)c(F)c(Br)c2)CN1
InChIInChI=1S/C10H8BrF2NO/c11-7-1-5(2-8(12)10(7)13)6-3-9(15)14-4-6/h1-2,6H,3-4H2,(H,14,15)
InChIKeySBMUOXPDDYVTBW-UHFFFAOYSA-N
MW276.08 g/mol
LogP2.33
Rot. Bonds1

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

4-(3-bromo-4,5-difluorophenyl)pyrrolidin-2-one (PubChem CID 138393136) has the molecular formula C10H8BrF2NO and a molecular weight of 276.08 g/mol. Its IUPAC name is 4-(3-bromo-4,5-difluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(3-bromo-4,5-difluorophenyl)pyrrolidin-2-one
PubChem CID138393136
Molecular FormulaC10H8BrF2NO
Molecular Weight276.08 g/mol
Exact Mass274.98
IUPAC Name4-(3-bromo-4,5-difluorophenyl)pyrrolidin-2-one
SMILESO=C1CC(c2cc(F)c(F)c(Br)c2)CN1
InChIInChI=1S/C10H8BrF2NO/c11-7-1-5(2-8(12)10(7)13)6-3-9(15)14-4-6/h1-2,6H,3-4H2,(H,14,15)
InChIKeySBMUOXPDDYVTBW-UHFFFAOYSA-N
XLogP2.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.08
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-(3-bromo-4,5-difluorophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(3-bromo-4,5-difluorophenyl)pyrrolidin-2-one (CID 138393136) is 4-(3-bromo-4,5-difluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(3-bromo-4,5-difluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(3-bromo-4,5-difluorophenyl)pyrrolidin-2-one is O=C1CC(c2cc(F)c(F)c(Br)c2)CN1.
What is the InChIKey of 4-(3-bromo-4,5-difluorophenyl)pyrrolidin-2-one?
The InChIKey is SBMUOXPDDYVTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2NO/c11-7-1-5(2-8(12)10(7)13)6-3-9(15)14-4-6/h1-2,6H,3-4H2,(H,14,15).
What are the key properties of 4-(3-bromo-4,5-difluorophenyl)pyrrolidin-2-one?
4-(3-bromo-4,5-difluorophenyl)pyrrolidin-2-one has a molecular weight of 276.08 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4,5-difluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 138393136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).