4-(5-bromo-2-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione

C13H12BrFN2O3 — CID 66074554

IUPAC4-(5-bromo-2-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C13H12BrFN2O3/c1-13(2)12(20)16-10(18)6-17(13)11(19)8-5-7(14)3-4-9(8)15/h3-5H,6H2,1-2H3,(H,16,18,20)
InChIKeyWTBAXBQSIJDFNG-UHFFFAOYSA-N
MW343.15 g/mol
LogP1.47
Rot. Bonds1

About 4-(5-bromo-2-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione

4-(5-bromo-2-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66074554) has the molecular formula C13H12BrFN2O3 and a molecular weight of 343.15 g/mol. Its IUPAC name is 4-(5-bromo-2-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(5-bromo-2-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
PubChem CID66074554
Molecular FormulaC13H12BrFN2O3
Molecular Weight343.15 g/mol
Exact Mass342.00
IUPAC Name4-(5-bromo-2-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C13H12BrFN2O3/c1-13(2)12(20)16-10(18)6-17(13)11(19)8-5-7(14)3-4-9(8)15/h3-5H,6H2,1-2H3,(H,16,18,20)
InChIKeyWTBAXBQSIJDFNG-UHFFFAOYSA-N
XLogP1.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.15
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-(5-bromo-2-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione (CID 66074554) is 4-(5-bromo-2-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(5-bromo-2-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-(5-bromo-2-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1C(=O)c1cc(Br)ccc1F.
What is the InChIKey of 4-(5-bromo-2-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is WTBAXBQSIJDFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O3/c1-13(2)12(20)16-10(18)6-17(13)11(19)8-5-7(14)3-4-9(8)15/h3-5H,6H2,1-2H3,(H,16,18,20).
What are the key properties of 4-(5-bromo-2-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione?
4-(5-bromo-2-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 343.15 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66074554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).