3-(3-bromo-3,3-difluoropropanoyl)-1,3-oxazolidin-2-one

C6H6BrF2NO3 — CID 102382245

IUPAC3-(3-bromo-3,3-difluoropropanoyl)-1,3-oxazolidin-2-one
SMILESO=C(CC(F)(F)Br)N1CCOC1=O
InChIInChI=1S/C6H6BrF2NO3/c7-6(8,9)3-4(11)10-1-2-13-5(10)12/h1-3H2
InChIKeyXIQCAOJIDUDMLT-UHFFFAOYSA-N
MW258.02 g/mol
LogP1.34
Rot. Bonds2

About 3-(3-bromo-3,3-difluoropropanoyl)-1,3-oxazolidin-2-one

3-(3-bromo-3,3-difluoropropanoyl)-1,3-oxazolidin-2-one (PubChem CID 102382245) has the molecular formula C6H6BrF2NO3 and a molecular weight of 258.02 g/mol. Its IUPAC name is 3-(3-bromo-3,3-difluoropropanoyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-(3-bromo-3,3-difluoropropanoyl)-1,3-oxazolidin-2-one
PubChem CID102382245
Molecular FormulaC6H6BrF2NO3
Molecular Weight258.02 g/mol
Exact Mass256.95
IUPAC Name3-(3-bromo-3,3-difluoropropanoyl)-1,3-oxazolidin-2-one
SMILESO=C(CC(F)(F)Br)N1CCOC1=O
InChIInChI=1S/C6H6BrF2NO3/c7-6(8,9)3-4(11)10-1-2-13-5(10)12/h1-3H2
InChIKeyXIQCAOJIDUDMLT-UHFFFAOYSA-N
XLogP1.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.02
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,3,3-Trifluoropropanoyl)-1,3-oxazolidin-2-one
CID 134860304
3-(2-Bromo-2,2-difluoroethyl)-1,3-oxazolidin-2-one
CID 135039559
3-(Trifluoroacetyl)-1,3-oxazolidin-2-one
CID 45080818
Bromopropionyl oxazolidinone
CID 130736703
5-(Bromomethyl)-3-(2,2,2-trifluoroethyl)-1,3-oxazolidin-2-one
CID 82380058
3-(4,4,4-Trifluorobutanoyl)-1,3-oxazolidin-2-one
CID 152023207

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-3,3-difluoropropanoyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-(3-bromo-3,3-difluoropropanoyl)-1,3-oxazolidin-2-one (CID 102382245) is 3-(3-bromo-3,3-difluoropropanoyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-(3-bromo-3,3-difluoropropanoyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-(3-bromo-3,3-difluoropropanoyl)-1,3-oxazolidin-2-one is O=C(CC(F)(F)Br)N1CCOC1=O.
What is the InChIKey of 3-(3-bromo-3,3-difluoropropanoyl)-1,3-oxazolidin-2-one?
The InChIKey is XIQCAOJIDUDMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF2NO3/c7-6(8,9)3-4(11)10-1-2-13-5(10)12/h1-3H2.
What are the key properties of 3-(3-bromo-3,3-difluoropropanoyl)-1,3-oxazolidin-2-one?
3-(3-bromo-3,3-difluoropropanoyl)-1,3-oxazolidin-2-one has a molecular weight of 258.02 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-3,3-difluoropropanoyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 102382245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).