3-bromo-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-2-one

C12H13BrFNO — CID 63789107

IUPAC3-bromo-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-2-one
SMILESCC(c1ccc(F)cc1)N1CCC(Br)C1=O
InChIInChI=1S/C12H13BrFNO/c1-8(9-2-4-10(14)5-3-9)15-7-6-11(13)12(15)16/h2-5,8,11H,6-7H2,1H3
InChIKeyZJANZAHNNZICIN-UHFFFAOYSA-N
MW286.14 g/mol
LogP2.88
Rot. Bonds2

About 3-bromo-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-2-one

3-bromo-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-2-one (PubChem CID 63789107) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is 3-bromo-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-2-one
PubChem CID63789107
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name3-bromo-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-2-one
SMILESCC(c1ccc(F)cc1)N1CCC(Br)C1=O
InChIInChI=1S/C12H13BrFNO/c1-8(9-2-4-10(14)5-3-9)15-7-6-11(13)12(15)16/h2-5,8,11H,6-7H2,1H3
InChIKeyZJANZAHNNZICIN-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-3-pyrrolidone
CID 79176
2,2-Dimethyl-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 60723604
2-Pyrrolidinone, 1-((4-fluorophenyl)methyl)-
CID 3045446
N-benzyl-2-bromo-N-methylacetamide
CID 150681
1-[2-(3-Fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 20895670
2,2-Dimethyl-1-[2-(2,3,5-trifluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 121446384
1-Methyl-3-methylidene-5-phenylpyrrolidin-2-one
CID 10702746
N-Benzyl-2-bromo-N-methylpropanamide
CID 152280
1-[2-(3-Fluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 20895669
1-(4-Fluorobenzyl)pyrrolidine-2,5-dione
CID 22510340
1-[2-(4-Fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 50747032
1-(2-Phenylpyrrolidin-1-yl)ethan-1-one
CID 10679209

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-2-one (CID 63789107) is 3-bromo-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-2-one is CC(c1ccc(F)cc1)N1CCC(Br)C1=O.
What is the InChIKey of 3-bromo-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
The InChIKey is ZJANZAHNNZICIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c1-8(9-2-4-10(14)5-3-9)15-7-6-11(13)12(15)16/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 3-bromo-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-2-one?
3-bromo-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-2-one has a molecular weight of 286.14 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 63789107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).