4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one

C12H13BrFNO2 — CID 168504141

IUPAC4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cc(N2CC(CBr)CC2=O)ccc1F
InChIInChI=1S/C12H13BrFNO2/c1-17-11-5-9(2-3-10(11)14)15-7-8(6-13)4-12(15)16/h2-3,5,8H,4,6-7H2,1H3
InChIKeyNYBKELNRDBQPNK-UHFFFAOYSA-N
MW302.14 g/mol
LogP2.58
Rot. Bonds3

About 4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one

4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one (PubChem CID 168504141) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one
PubChem CID168504141
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cc(N2CC(CBr)CC2=O)ccc1F
InChIInChI=1S/C12H13BrFNO2/c1-17-11-5-9(2-3-10(11)14)15-7-8(6-13)4-12(15)16/h2-3,5,8H,4,6-7H2,1H3
InChIKeyNYBKELNRDBQPNK-UHFFFAOYSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-methoxyphenyl]acetamide
CID 168503718
4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one
CID 168505640
4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 168504300
4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one
CID 168504118
4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one
CID 168504407
4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one
CID 168507729
4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 168507441
4-(hydroxymethyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168662402
4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 168504686
4-(chloromethyl)-1-(4-fluoro-3-methylphenyl)pyrrolidin-2-one
CID 168507722
methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate
CID 168504006
1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505547

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one (CID 168504141) is 4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one is COc1cc(N2CC(CBr)CC2=O)ccc1F.
What is the InChIKey of 4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is NYBKELNRDBQPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c1-17-11-5-9(2-3-10(11)14)15-7-8(6-13)4-12(15)16/h2-3,5,8H,4,6-7H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one?
4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 302.14 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168504141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).