4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C14H10F6N2O — CID 134350608

IUPAC4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)CC[C@@H]2CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C14H10F6N2O/c15-13(16,17)6-10-3-4-12(23)22(10)9-2-1-8(7-21)11(5-9)14(18,19)20/h1-2,5,10H,3-4,6H2/t10-/m1/s1
InChIKeyDDZKQBWCAQNDJE-SNVBAGLBSA-N
MW336.24 g/mol
LogP4.02
Rot. Bonds2

About 4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 134350608) has the molecular formula C14H10F6N2O and a molecular weight of 336.24 g/mol. Its IUPAC name is 4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID134350608
Molecular FormulaC14H10F6N2O
Molecular Weight336.24 g/mol
Exact Mass336.07
IUPAC Name4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)CC[C@@H]2CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C14H10F6N2O/c15-13(16,17)6-10-3-4-12(23)22(10)9-2-1-8(7-21)11(5-9)14(18,19)20/h1-2,5,10H,3-4,6H2/t10-/m1/s1
InChIKeyDDZKQBWCAQNDJE-SNVBAGLBSA-N
XLogP4.02
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 88564322
4-[3-(1-cyano-2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 67651392
(5S)-5-ethyl-1-[4-isocyano-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 159859184
4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile
CID 118732596
4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 168709881
4-(3-amino-2-oxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 65483019
4-[(6S,7R)-7-hydroxy-6-methyl-4-oxo-5-azaspiro[2.4]heptan-5-yl]-2-(trifluoromethyl)benzonitrile
CID 59556979
4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168671479
4-[(4R,5R)-5-ethyl-4-hydroxy-3,3-dimethyl-2-oxopyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 67105642
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
(4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 67130092
4-[3-(2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 173274431

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 134350608) is 4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C(=O)CC[C@@H]2CC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DDZKQBWCAQNDJE-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H10F6N2O/c15-13(16,17)6-10-3-4-12(23)22(10)9-2-1-8(7-21)11(5-9)14(18,19)20/h1-2,5,10H,3-4,6H2/t10-/m1/s1.
What are the key properties of 4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 336.24 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-2-oxo-5-(2,2,2-trifluoroethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 134350608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).