4-(bromomethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]pyrrolidin-2-one

C13H15BrFNO2 — CID 168504265

IUPAC4-(bromomethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cccc(F)c1CN1CC(CBr)CC1=O
InChIInChI=1S/C13H15BrFNO2/c1-18-12-4-2-3-11(15)10(12)8-16-7-9(6-14)5-13(16)17/h2-4,9H,5-8H2,1H3
InChIKeyLNZKFSFPARICOL-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.58
Rot. Bonds4

About 4-(bromomethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]pyrrolidin-2-one

4-(bromomethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 168504265) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID168504265
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name4-(bromomethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cccc(F)c1CN1CC(CBr)CC1=O
InChIInChI=1S/C13H15BrFNO2/c1-18-12-4-2-3-11(15)10(12)8-16-7-9(6-14)5-13(16)17/h2-4,9H,5-8H2,1H3
InChIKeyLNZKFSFPARICOL-UHFFFAOYSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
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

S-[[1-[(2-fluoro-6-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666934
1-[(2,6-difluorophenyl)methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671051
1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995
4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one
CID 168504141
4-(bromomethyl)-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-2-one
CID 168504374
4-(bromomethyl)-1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-2-one
CID 168504283
S-[[1-[(2-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666875
ethane;(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-3-methylpiperidine
CID 144598997
[1-(2-fluoro-6-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673174
4-(bromomethyl)-1-[(3-fluoro-5-methylphenyl)methyl]pyrrolidin-2-one
CID 168504623
4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one
CID 168505147
4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
CID 168505088

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]pyrrolidin-2-one (CID 168504265) is 4-(bromomethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]pyrrolidin-2-one is COc1cccc(F)c1CN1CC(CBr)CC1=O.
What is the InChIKey of 4-(bromomethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is LNZKFSFPARICOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-18-12-4-2-3-11(15)10(12)8-16-7-9(6-14)5-13(16)17/h2-4,9H,5-8H2,1H3.
What are the key properties of 4-(bromomethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]pyrrolidin-2-one?
4-(bromomethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 316.17 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 168504265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).