1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carbonitrile

C13H8F3N3O — CID 115911729

IUPAC1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carbonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CC(C#N)CC1=O
InChIInChI=1S/C13H8F3N3O/c14-13(15,16)10-1-2-11(9(4-10)6-18)19-7-8(5-17)3-12(19)20/h1-2,4,8H,3,7H2
InChIKeyZXVRALLBWRAHNL-UHFFFAOYSA-N
MW279.22 g/mol
LogP2.45
Rot. Bonds1

About 1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carbonitrile

1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carbonitrile (PubChem CID 115911729) has the molecular formula C13H8F3N3O and a molecular weight of 279.22 g/mol. Its IUPAC name is 1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carbonitrile
PubChem CID115911729
Molecular FormulaC13H8F3N3O
Molecular Weight279.22 g/mol
Exact Mass279.06
IUPAC Name1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carbonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CC(C#N)CC1=O
InChIInChI=1S/C13H8F3N3O/c14-13(15,16)10-1-2-11(9(4-10)6-18)19-7-8(5-17)3-12(19)20/h1-2,4,8H,3,7H2
InChIKeyZXVRALLBWRAHNL-UHFFFAOYSA-N
XLogP2.45
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 168505670
[1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677180
1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502351
1-[2-bromo-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502349
4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
CID 107794229
2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)benzonitrile
CID 115911319
5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502365
2-(3-oxopiperazin-1-yl)-5-(trifluoromethyl)benzonitrile
CID 43153554
4-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168505671
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 80524023
5-chloro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzonitrile
CID 168703507
4-amino-1-[2-iodo-4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168700723

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carbonitrile?
The IUPAC name of 1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carbonitrile (CID 115911729) is 1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carbonitrile is N#Cc1cc(C(F)(F)F)ccc1N1CC(C#N)CC1=O.
What is the InChIKey of 1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carbonitrile?
The InChIKey is ZXVRALLBWRAHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O/c14-13(15,16)10-1-2-11(9(4-10)6-18)19-7-8(5-17)3-12(19)20/h1-2,4,8H,3,7H2.
What are the key properties of 1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carbonitrile?
1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carbonitrile has a molecular weight of 279.22 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 115911729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).