3-(5-bromo-2,4-difluorophenyl)-3-methylmorpholine-2,5-dione

C11H8BrF2NO3 — CID 57495974

IUPAC3-(5-bromo-2,4-difluorophenyl)-3-methylmorpholine-2,5-dione
SMILESCC1(c2cc(Br)c(F)cc2F)NC(=O)COC1=O
InChIInChI=1S/C11H8BrF2NO3/c1-11(10(17)18-4-9(16)15-11)5-2-6(12)8(14)3-7(5)13/h2-3H,4H2,1H3,(H,15,16)
InChIKeyVVOVXNDAEDGIHJ-UHFFFAOYSA-N
MW320.09 g/mol
LogP1.62
Rot. Bonds1

About 3-(5-bromo-2,4-difluorophenyl)-3-methylmorpholine-2,5-dione

3-(5-bromo-2,4-difluorophenyl)-3-methylmorpholine-2,5-dione (PubChem CID 57495974) has the molecular formula C11H8BrF2NO3 and a molecular weight of 320.09 g/mol. Its IUPAC name is 3-(5-bromo-2,4-difluorophenyl)-3-methylmorpholine-2,5-dione.

Molecular Properties

Compound Name3-(5-bromo-2,4-difluorophenyl)-3-methylmorpholine-2,5-dione
PubChem CID57495974
Molecular FormulaC11H8BrF2NO3
Molecular Weight320.09 g/mol
Exact Mass318.97
IUPAC Name3-(5-bromo-2,4-difluorophenyl)-3-methylmorpholine-2,5-dione
SMILESCC1(c2cc(Br)c(F)cc2F)NC(=O)COC1=O
InChIInChI=1S/C11H8BrF2NO3/c1-11(10(17)18-4-9(16)15-11)5-2-6(12)8(14)3-7(5)13/h2-3H,4H2,1H3,(H,15,16)
InChIKeyVVOVXNDAEDGIHJ-UHFFFAOYSA-N
XLogP1.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.09
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(5-bromo-2,4-difluorophenyl)-3-methylmorpholine-2,5-dione?
The IUPAC name of 3-(5-bromo-2,4-difluorophenyl)-3-methylmorpholine-2,5-dione (CID 57495974) is 3-(5-bromo-2,4-difluorophenyl)-3-methylmorpholine-2,5-dione.
What is the SMILES notation for 3-(5-bromo-2,4-difluorophenyl)-3-methylmorpholine-2,5-dione?
The canonical SMILES for 3-(5-bromo-2,4-difluorophenyl)-3-methylmorpholine-2,5-dione is CC1(c2cc(Br)c(F)cc2F)NC(=O)COC1=O.
What is the InChIKey of 3-(5-bromo-2,4-difluorophenyl)-3-methylmorpholine-2,5-dione?
The InChIKey is VVOVXNDAEDGIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2NO3/c1-11(10(17)18-4-9(16)15-11)5-2-6(12)8(14)3-7(5)13/h2-3H,4H2,1H3,(H,15,16).
What are the key properties of 3-(5-bromo-2,4-difluorophenyl)-3-methylmorpholine-2,5-dione?
3-(5-bromo-2,4-difluorophenyl)-3-methylmorpholine-2,5-dione has a molecular weight of 320.09 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,4-difluorophenyl)-3-methylmorpholine-2,5-dione is sourced from PubChem (CID 57495974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).