4-(2-bromo-2,2-difluoroethyl)pyrrolidin-2-one

C6H8BrF2NO — CID 58911258

IUPAC4-(2-bromo-2,2-difluoroethyl)pyrrolidin-2-one
SMILESO=C1CC(CC(F)(F)Br)CN1
InChIInChI=1S/C6H8BrF2NO/c7-6(8,9)2-4-1-5(11)10-3-4/h4H,1-3H2,(H,10,11)
InChIKeyNPWCEIQEMMAWDO-UHFFFAOYSA-N
MW228.04 g/mol
LogP1.50
Rot. Bonds2

About 4-(2-bromo-2,2-difluoroethyl)pyrrolidin-2-one

4-(2-bromo-2,2-difluoroethyl)pyrrolidin-2-one (PubChem CID 58911258) has the molecular formula C6H8BrF2NO and a molecular weight of 228.04 g/mol. Its IUPAC name is 4-(2-bromo-2,2-difluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(2-bromo-2,2-difluoroethyl)pyrrolidin-2-one
PubChem CID58911258
Molecular FormulaC6H8BrF2NO
Molecular Weight228.04 g/mol
Exact Mass226.98
IUPAC Name4-(2-bromo-2,2-difluoroethyl)pyrrolidin-2-one
SMILESO=C1CC(CC(F)(F)Br)CN1
InChIInChI=1S/C6H8BrF2NO/c7-6(8,9)2-4-1-5(11)10-3-4/h4H,1-3H2,(H,10,11)
InChIKeyNPWCEIQEMMAWDO-UHFFFAOYSA-N
XLogP1.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.04
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-2,2-difluoroethyl)pyrrolidin-2-one?
The IUPAC name of 4-(2-bromo-2,2-difluoroethyl)pyrrolidin-2-one (CID 58911258) is 4-(2-bromo-2,2-difluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(2-bromo-2,2-difluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 4-(2-bromo-2,2-difluoroethyl)pyrrolidin-2-one is O=C1CC(CC(F)(F)Br)CN1.
What is the InChIKey of 4-(2-bromo-2,2-difluoroethyl)pyrrolidin-2-one?
The InChIKey is NPWCEIQEMMAWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrF2NO/c7-6(8,9)2-4-1-5(11)10-3-4/h4H,1-3H2,(H,10,11).
What are the key properties of 4-(2-bromo-2,2-difluoroethyl)pyrrolidin-2-one?
4-(2-bromo-2,2-difluoroethyl)pyrrolidin-2-one has a molecular weight of 228.04 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-2,2-difluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 58911258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).