1-(5-bromo-2-fluorobenzoyl)-5,5-dimethylpyrrolidin-3-one

C13H13BrFNO2 — CID 115275526

IUPAC1-(5-bromo-2-fluorobenzoyl)-5,5-dimethylpyrrolidin-3-one
SMILESCC1(C)CC(=O)CN1C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C13H13BrFNO2/c1-13(2)6-9(17)7-16(13)12(18)10-5-8(14)3-4-11(10)15/h3-5H,6-7H2,1-2H3
InChIKeyOUBPOCQSCTZQQT-UHFFFAOYSA-N
MW314.15 g/mol
LogP2.78
Rot. Bonds1

About 1-(5-bromo-2-fluorobenzoyl)-5,5-dimethylpyrrolidin-3-one

1-(5-bromo-2-fluorobenzoyl)-5,5-dimethylpyrrolidin-3-one (PubChem CID 115275526) has the molecular formula C13H13BrFNO2 and a molecular weight of 314.15 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorobenzoyl)-5,5-dimethylpyrrolidin-3-one.

Molecular Properties

Compound Name1-(5-bromo-2-fluorobenzoyl)-5,5-dimethylpyrrolidin-3-one
PubChem CID115275526
Molecular FormulaC13H13BrFNO2
Molecular Weight314.15 g/mol
Exact Mass313.01
IUPAC Name1-(5-bromo-2-fluorobenzoyl)-5,5-dimethylpyrrolidin-3-one
SMILESCC1(C)CC(=O)CN1C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C13H13BrFNO2/c1-13(2)6-9(17)7-16(13)12(18)10-5-8(14)3-4-11(10)15/h3-5H,6-7H2,1-2H3
InChIKeyOUBPOCQSCTZQQT-UHFFFAOYSA-N
XLogP2.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-bromo-2-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 66074554
(5-bromo-2-fluorophenyl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
CID 102743982
1-[3-(5-bromo-2-methylphenyl)propanoyl]-5,5-dimethylpyrrolidin-3-one
CID 115275581
azocan-1-yl-(5-bromo-2-fluorophenyl)methanone
CID 28801538
(5-bromo-2-fluorophenyl)-(4-hydroxy-3,3-dimethylpiperidin-1-yl)methanone
CID 115276511
(5-bromo-2-fluorophenyl)-(3-methoxyazetidin-1-yl)methanone
CID 157010623
(5-bromo-2-fluorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 113241723
(5-bromo-2-fluorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561523
1-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]butan-1-one
CID 110800096
(5-bromo-2-fluorophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678705
2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanoic acid
CID 62317604
(5-bromo-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63184756

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorobenzoyl)-5,5-dimethylpyrrolidin-3-one?
The IUPAC name of 1-(5-bromo-2-fluorobenzoyl)-5,5-dimethylpyrrolidin-3-one (CID 115275526) is 1-(5-bromo-2-fluorobenzoyl)-5,5-dimethylpyrrolidin-3-one.
What is the SMILES notation for 1-(5-bromo-2-fluorobenzoyl)-5,5-dimethylpyrrolidin-3-one?
The canonical SMILES for 1-(5-bromo-2-fluorobenzoyl)-5,5-dimethylpyrrolidin-3-one is CC1(C)CC(=O)CN1C(=O)c1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorobenzoyl)-5,5-dimethylpyrrolidin-3-one?
The InChIKey is OUBPOCQSCTZQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO2/c1-13(2)6-9(17)7-16(13)12(18)10-5-8(14)3-4-11(10)15/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-(5-bromo-2-fluorobenzoyl)-5,5-dimethylpyrrolidin-3-one?
1-(5-bromo-2-fluorobenzoyl)-5,5-dimethylpyrrolidin-3-one has a molecular weight of 314.15 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorobenzoyl)-5,5-dimethylpyrrolidin-3-one is sourced from PubChem (CID 115275526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).