4-(bromomethyl)-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-2-one

C13H15BrFNO — CID 168504374

IUPAC4-(bromomethyl)-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1cc(CN2CC(CBr)CC2=O)ccc1F
InChIInChI=1S/C13H15BrFNO/c1-9-4-10(2-3-12(9)15)7-16-8-11(6-14)5-13(16)17/h2-4,11H,5-8H2,1H3
InChIKeyATTJLKHRFOGOSY-UHFFFAOYSA-N
MW300.17 g/mol
LogP2.88
Rot. Bonds3

About 4-(bromomethyl)-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-2-one

4-(bromomethyl)-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 168504374) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-2-one
PubChem CID168504374
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC Name4-(bromomethyl)-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1cc(CN2CC(CBr)CC2=O)ccc1F
InChIInChI=1S/C13H15BrFNO/c1-9-4-10(2-3-12(9)15)7-16-8-11(6-14)5-13(16)17/h2-4,11H,5-8H2,1H3
InChIKeyATTJLKHRFOGOSY-UHFFFAOYSA-N
XLogP2.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
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

4-(bromomethyl)-1-[(3-fluoro-5-methylphenyl)methyl]pyrrolidin-2-one
CID 168504623
1-[(4-bromo-3-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one
CID 168505063
1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995
4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one
CID 168505147
4-(bromomethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-2-one
CID 168505067
1-[(4-amino-3-methylphenyl)methyl]-4-chloropyrrolidin-2-one
CID 168688020
4-(bromomethyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-one
CID 168505091
4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
CID 168505088
4-(bromomethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]pyrrolidin-2-one
CID 168504265
[1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682061
4-(bromomethyl)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 168505060
1-[(3-amino-4-bromophenyl)methyl]-4-ethylpyrrolidin-2-one
CID 115557404

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-2-one (CID 168504374) is 4-(bromomethyl)-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-2-one is Cc1cc(CN2CC(CBr)CC2=O)ccc1F.
What is the InChIKey of 4-(bromomethyl)-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is ATTJLKHRFOGOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO/c1-9-4-10(2-3-12(9)15)7-16-8-11(6-14)5-13(16)17/h2-4,11H,5-8H2,1H3.
What are the key properties of 4-(bromomethyl)-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-2-one?
4-(bromomethyl)-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 300.17 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 168504374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).