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

C12H13BrFNO — CID 55220066

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C12H13BrFNO/c1-8-4-12(16)15(6-8)7-9-2-3-11(14)10(13)5-9/h2-3,5,8H,4,6-7H2,1H3
InChIKeyLIUDZKIZOAGQRK-UHFFFAOYSA-N
MW286.14 g/mol
LogP2.96
Rot. Bonds2

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

1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidin-2-one (PubChem CID 55220066) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidin-2-one
PubChem CID55220066
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C12H13BrFNO/c1-8-4-12(16)15(6-8)7-9-2-3-11(14)10(13)5-9/h2-3,5,8H,4,6-7H2,1H3
InChIKeyLIUDZKIZOAGQRK-UHFFFAOYSA-N
XLogP2.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidin-2-one?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidin-2-one (CID 55220066) is 1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidin-2-one?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidin-2-one is CC1CC(=O)N(Cc2ccc(F)c(Br)c2)C1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidin-2-one?
The InChIKey is LIUDZKIZOAGQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c1-8-4-12(16)15(6-8)7-9-2-3-11(14)10(13)5-9/h2-3,5,8H,4,6-7H2,1H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidin-2-one?
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidin-2-one has a molecular weight of 286.14 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 55220066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).