2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile

C13H10BrF3N2O — CID 168505670

IUPAC2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CC(CBr)CC1=O
InChIInChI=1S/C13H10BrF3N2O/c14-5-8-3-12(20)19(7-8)11-2-1-10(13(15,16)17)4-9(11)6-18/h1-2,4,8H,3,5,7H2
InChIKeyOYKNHQPHCUNKBS-UHFFFAOYSA-N
MW347.13 g/mol
LogP3.32
Rot. Bonds2

About 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile

2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile (PubChem CID 168505670) has the molecular formula C13H10BrF3N2O and a molecular weight of 347.13 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
PubChem CID168505670
Molecular FormulaC13H10BrF3N2O
Molecular Weight347.13 g/mol
Exact Mass345.99
IUPAC Name2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CC(CBr)CC1=O
InChIInChI=1S/C13H10BrF3N2O/c14-5-8-3-12(20)19(7-8)11-2-1-10(13(15,16)17)4-9(11)6-18/h1-2,4,8H,3,5,7H2
InChIKeyOYKNHQPHCUNKBS-UHFFFAOYSA-N
XLogP3.32
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.13
LogP ≤ 53.32
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

[1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677180
1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carbonitrile
CID 115911729
4-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168505671
1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671674
4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one
CID 168505729
[1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682694
2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)benzonitrile
CID 115911319
1-(2-bromo-4-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505696
2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)benzonitrile
CID 43153554
[1-(4-chloro-2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674147
4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168671479
1-(4-bromo-2-chlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505646

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile (CID 168505670) is 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1N1CC(CBr)CC1=O.
What is the InChIKey of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is OYKNHQPHCUNKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2O/c14-5-8-3-12(20)19(7-8)11-2-1-10(13(15,16)17)4-9(11)6-18/h1-2,4,8H,3,5,7H2.
What are the key properties of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile?
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 347.13 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 168505670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).