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

C12H13BrFNO — CID 63101118

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(Cc2ccc(Br)cc2F)C1
InChIInChI=1S/C12H13BrFNO/c1-8-4-12(16)15(6-8)7-9-2-3-10(13)5-11(9)14/h2-3,5,8H,4,6-7H2,1H3
InChIKeyGBRDLCXJCNHWQI-UHFFFAOYSA-N
MW286.14 g/mol
LogP2.96
Rot. Bonds2

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

1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one (PubChem CID 63101118) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one
PubChem CID63101118
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(Cc2ccc(Br)cc2F)C1
InChIInChI=1S/C12H13BrFNO/c1-8-4-12(16)15(6-8)7-9-2-3-10(13)5-11(9)14/h2-3,5,8H,4,6-7H2,1H3
InChIKeyGBRDLCXJCNHWQI-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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Related Compounds

1-[(4-bromo-2-fluorophenyl)methyl]-3-methylpiperazin-2-one
CID 63606616
methyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate
CID 102766202
2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 118454467
1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidin-2-one
CID 116528601
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one
CID 107348522
4-fluoro-2-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 64765430
1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-amine
CID 65245079
methyl 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate
CID 118454827
1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one
CID 114508933
1-[(4-amino-2-fluorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104510877
3-amino-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzamide
CID 63103190
tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 175880557

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one (CID 63101118) is 1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one is CC1CC(=O)N(Cc2ccc(Br)cc2F)C1.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one?
The InChIKey is GBRDLCXJCNHWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c1-8-4-12(16)15(6-8)7-9-2-3-10(13)5-11(9)14/h2-3,5,8H,4,6-7H2,1H3.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one?
1-[(4-bromo-2-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-[(4-bromo-2-fluorophenyl)methyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 63101118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).