4-(2-bromo-4-fluorobenzoyl)-3,3-dimethylpiperazin-2-one

C13H14BrFN2O2 — CID 63362378

IUPAC4-(2-bromo-4-fluorobenzoyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H14BrFN2O2/c1-13(2)12(19)16-5-6-17(13)11(18)9-4-3-8(15)7-10(9)14/h3-4,7H,5-6H2,1-2H3,(H,16,19)
InChIKeyACBIMCBGLSMIHB-UHFFFAOYSA-N
MW329.17 g/mol
LogP1.94
Rot. Bonds1

About 4-(2-bromo-4-fluorobenzoyl)-3,3-dimethylpiperazin-2-one

4-(2-bromo-4-fluorobenzoyl)-3,3-dimethylpiperazin-2-one (PubChem CID 63362378) has the molecular formula C13H14BrFN2O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is 4-(2-bromo-4-fluorobenzoyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-bromo-4-fluorobenzoyl)-3,3-dimethylpiperazin-2-one
PubChem CID63362378
Molecular FormulaC13H14BrFN2O2
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC Name4-(2-bromo-4-fluorobenzoyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H14BrFN2O2/c1-13(2)12(19)16-5-6-17(13)11(18)9-4-3-8(15)7-10(9)14/h3-4,7H,5-6H2,1-2H3,(H,16,19)
InChIKeyACBIMCBGLSMIHB-UHFFFAOYSA-N
XLogP1.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-fluoro-4-(4-fluorophenyl)benzoyl]-3,3-dimethylpiperazin-2-one
CID 126797508
4-(2,4-dimethylbenzoyl)-3,3-dimethylpiperazin-2-one
CID 63362304
4-(3,4-difluorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63362058
3,3-dimethyl-4-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)piperazin-2-one
CID 103717953
4-(2-chlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63362538
3,3-dimethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one
CID 63607589
(2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 79036772
4-(5-bromothiophene-2-carbonyl)-3,3-dimethylpiperazin-2-one
CID 16863778
4-(2-methoxy-5-methylbenzoyl)-3,3-dimethylpiperazin-2-one
CID 63608428
4-(2,3-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63361938
4-[1-(2,4-difluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazin-2-one
CID 63607510
4-(2,5-dimethoxybenzoyl)-3,3-dimethylpiperazin-2-one
CID 16863923

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluorobenzoyl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(2-bromo-4-fluorobenzoyl)-3,3-dimethylpiperazin-2-one (CID 63362378) is 4-(2-bromo-4-fluorobenzoyl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(2-bromo-4-fluorobenzoyl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(2-bromo-4-fluorobenzoyl)-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C(=O)c1ccc(F)cc1Br.
What is the InChIKey of 4-(2-bromo-4-fluorobenzoyl)-3,3-dimethylpiperazin-2-one?
The InChIKey is ACBIMCBGLSMIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2/c1-13(2)12(19)16-5-6-17(13)11(18)9-4-3-8(15)7-10(9)14/h3-4,7H,5-6H2,1-2H3,(H,16,19).
What are the key properties of 4-(2-bromo-4-fluorobenzoyl)-3,3-dimethylpiperazin-2-one?
4-(2-bromo-4-fluorobenzoyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 329.17 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluorobenzoyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63362378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).