4-(bromomethyl)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

C13H12BrF4NO — CID 168505060

IUPAC4-(bromomethyl)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1Cc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C13H12BrF4NO/c14-5-8-3-12(20)19(6-8)7-9-1-2-10(15)4-11(9)13(16,17)18/h1-2,4,8H,3,5-7H2
InChIKeyHTNNUZKDXSICMA-UHFFFAOYSA-N
MW354.14 g/mol
LogP3.59
Rot. Bonds3

About 4-(bromomethyl)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

4-(bromomethyl)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 168505060) has the molecular formula C13H12BrF4NO and a molecular weight of 354.14 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID168505060
Molecular FormulaC13H12BrF4NO
Molecular Weight354.14 g/mol
Exact Mass353.00
IUPAC Name4-(bromomethyl)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1Cc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C13H12BrF4NO/c14-5-8-3-12(20)19(6-8)7-9-1-2-10(15)4-11(9)13(16,17)18/h1-2,4,8H,3,5-7H2
InChIKeyHTNNUZKDXSICMA-UHFFFAOYSA-N
XLogP3.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 53.59
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-[(5-bromo-2-chlorophenyl)methyl]-4-(bromomethyl)pyrrolidin-2-one
CID 168505056
4-(bromomethyl)-1-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-2-one
CID 168504374
[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 168682107
1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995
2-amino-5-fluoro-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
CID 166031132
1-[(2-amino-5-fluorophenyl)methyl]-4-propylpyrrolidin-2-one
CID 104510823
1-(2-bromo-4-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505696
4-(bromomethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]pyrrolidin-2-one
CID 168504265
[1-[(2-chloro-5-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676567
[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675930
4-(bromomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168505232

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (CID 168505060) is 4-(bromomethyl)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is O=C1CC(CBr)CN1Cc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 4-(bromomethyl)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is HTNNUZKDXSICMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF4NO/c14-5-8-3-12(20)19(6-8)7-9-1-2-10(15)4-11(9)13(16,17)18/h1-2,4,8H,3,5-7H2.
What are the key properties of 4-(bromomethyl)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
4-(bromomethyl)-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 354.14 g/mol, XLogP of 3.59, 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-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 168505060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).