2-[(3-bromo-2-fluorophenyl)methyl]-1,4-dimethylpyrrolidin-3-one

C13H15BrFNO — CID 166107532

IUPAC2-[(3-bromo-2-fluorophenyl)methyl]-1,4-dimethylpyrrolidin-3-one
SMILESCC1CN(C)C(Cc2cccc(Br)c2F)C1=O
InChIInChI=1S/C13H15BrFNO/c1-8-7-16(2)11(13(8)17)6-9-4-3-5-10(14)12(9)15/h3-5,8,11H,6-7H2,1-2H3
InChIKeyJLFOFYMETUVTQX-UHFFFAOYSA-N
MW300.17 g/mol
LogP2.65
Rot. Bonds2

About 2-[(3-bromo-2-fluorophenyl)methyl]-1,4-dimethylpyrrolidin-3-one

2-[(3-bromo-2-fluorophenyl)methyl]-1,4-dimethylpyrrolidin-3-one (PubChem CID 166107532) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is 2-[(3-bromo-2-fluorophenyl)methyl]-1,4-dimethylpyrrolidin-3-one.

Molecular Properties

Compound Name2-[(3-bromo-2-fluorophenyl)methyl]-1,4-dimethylpyrrolidin-3-one
PubChem CID166107532
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC Name2-[(3-bromo-2-fluorophenyl)methyl]-1,4-dimethylpyrrolidin-3-one
SMILESCC1CN(C)C(Cc2cccc(Br)c2F)C1=O
InChIInChI=1S/C13H15BrFNO/c1-8-7-16(2)11(13(8)17)6-9-4-3-5-10(14)12(9)15/h3-5,8,11H,6-7H2,1-2H3
InChIKeyJLFOFYMETUVTQX-UHFFFAOYSA-N
XLogP2.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-fluorophenyl)methyl]-1,4-dimethylpyrrolidin-3-one?
The IUPAC name of 2-[(3-bromo-2-fluorophenyl)methyl]-1,4-dimethylpyrrolidin-3-one (CID 166107532) is 2-[(3-bromo-2-fluorophenyl)methyl]-1,4-dimethylpyrrolidin-3-one.
What is the SMILES notation for 2-[(3-bromo-2-fluorophenyl)methyl]-1,4-dimethylpyrrolidin-3-one?
The canonical SMILES for 2-[(3-bromo-2-fluorophenyl)methyl]-1,4-dimethylpyrrolidin-3-one is CC1CN(C)C(Cc2cccc(Br)c2F)C1=O.
What is the InChIKey of 2-[(3-bromo-2-fluorophenyl)methyl]-1,4-dimethylpyrrolidin-3-one?
The InChIKey is JLFOFYMETUVTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO/c1-8-7-16(2)11(13(8)17)6-9-4-3-5-10(14)12(9)15/h3-5,8,11H,6-7H2,1-2H3.
What are the key properties of 2-[(3-bromo-2-fluorophenyl)methyl]-1,4-dimethylpyrrolidin-3-one?
2-[(3-bromo-2-fluorophenyl)methyl]-1,4-dimethylpyrrolidin-3-one has a molecular weight of 300.17 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-fluorophenyl)methyl]-1,4-dimethylpyrrolidin-3-one is sourced from PubChem (CID 166107532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).