3-bromo-1-(4,4-difluorobutan-2-yl)pyrrolidin-2-one

C8H12BrF2NO — CID 131107242

IUPAC3-bromo-1-(4,4-difluorobutan-2-yl)pyrrolidin-2-one
SMILESCC(CC(F)F)N1CCC(Br)C1=O
InChIInChI=1S/C8H12BrF2NO/c1-5(4-7(10)11)12-3-2-6(9)8(12)13/h5-7H,2-4H2,1H3
InChIKeyWJXPFALXPSJKGT-UHFFFAOYSA-N
MW256.09 g/mol
LogP2.03
Rot. Bonds3

About 3-bromo-1-(4,4-difluorobutan-2-yl)pyrrolidin-2-one

3-bromo-1-(4,4-difluorobutan-2-yl)pyrrolidin-2-one (PubChem CID 131107242) has the molecular formula C8H12BrF2NO and a molecular weight of 256.09 g/mol. Its IUPAC name is 3-bromo-1-(4,4-difluorobutan-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(4,4-difluorobutan-2-yl)pyrrolidin-2-one
PubChem CID131107242
Molecular FormulaC8H12BrF2NO
Molecular Weight256.09 g/mol
Exact Mass255.01
IUPAC Name3-bromo-1-(4,4-difluorobutan-2-yl)pyrrolidin-2-one
SMILESCC(CC(F)F)N1CCC(Br)C1=O
InChIInChI=1S/C8H12BrF2NO/c1-5(4-7(10)11)12-3-2-6(9)8(12)13/h5-7H,2-4H2,1H3
InChIKeyWJXPFALXPSJKGT-UHFFFAOYSA-N
XLogP2.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.09
LogP ≤ 52.03
H-Bond Donors ≤ 50
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 3-bromo-1-(4,4-difluorobutan-2-yl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(4,4-difluorobutan-2-yl)pyrrolidin-2-one (CID 131107242) is 3-bromo-1-(4,4-difluorobutan-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(4,4-difluorobutan-2-yl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(4,4-difluorobutan-2-yl)pyrrolidin-2-one is CC(CC(F)F)N1CCC(Br)C1=O.
What is the InChIKey of 3-bromo-1-(4,4-difluorobutan-2-yl)pyrrolidin-2-one?
The InChIKey is WJXPFALXPSJKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrF2NO/c1-5(4-7(10)11)12-3-2-6(9)8(12)13/h5-7H,2-4H2,1H3.
What are the key properties of 3-bromo-1-(4,4-difluorobutan-2-yl)pyrrolidin-2-one?
3-bromo-1-(4,4-difluorobutan-2-yl)pyrrolidin-2-one has a molecular weight of 256.09 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4,4-difluorobutan-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 131107242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).