2-fluoro-6-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]benzonitrile

C13H11F4N3O — CID 133311142

IUPAC2-fluoro-6-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESN#Cc1c(F)cccc1NC1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C13H11F4N3O/c14-9-2-1-3-10(8(9)6-18)19-11-4-5-20(12(11)21)7-13(15,16)17/h1-3,11,19H,4-5,7H2
InChIKeyZZOCFSFFLBOSBL-UHFFFAOYSA-N
MW301.24 g/mol
LogP2.27
Rot. Bonds3

About 2-fluoro-6-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]benzonitrile

2-fluoro-6-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 133311142) has the molecular formula C13H11F4N3O and a molecular weight of 301.24 g/mol. Its IUPAC name is 2-fluoro-6-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]benzonitrile
PubChem CID133311142
Molecular FormulaC13H11F4N3O
Molecular Weight301.24 g/mol
Exact Mass301.08
IUPAC Name2-fluoro-6-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESN#Cc1c(F)cccc1NC1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C13H11F4N3O/c14-9-2-1-3-10(8(9)6-18)19-11-4-5-20(12(11)21)7-13(15,16)17/h1-3,11,19H,4-5,7H2
InChIKeyZZOCFSFFLBOSBL-UHFFFAOYSA-N
XLogP2.27
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-6-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]benzamide
CID 71923583
2-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopyrrolidin-3-yl]amino]-6-fluorobenzonitrile
CID 133325659
2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]-6-fluorobenzonitrile
CID 43636859
3-(5-chloro-2-methoxyanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 84586099
6-chloro-2-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]quinoline-4-carbonitrile
CID 133309917
3-(2-ethoxy-4-fluoroanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 71975576
3-[2-chloro-5-(hydroxymethyl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 111336445
(3R)-3-[[(1S)-1-(2-fluorophenyl)propyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 99820138
(3R)-3-(3-methylsulfonylanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 96567767
2-[(1-ethylpiperidin-3-yl)amino]-6-fluorobenzonitrile
CID 78915990
2-fluoro-6-[(1-methylpyrrolidin-3-yl)amino]benzonitrile
CID 62733839
2-(2-cyanophenoxy)-N-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
CID 96523980

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-fluoro-6-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]benzonitrile (CID 133311142) is 2-fluoro-6-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]benzonitrile is N#Cc1c(F)cccc1NC1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of 2-fluoro-6-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is ZZOCFSFFLBOSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3O/c14-9-2-1-3-10(8(9)6-18)19-11-4-5-20(12(11)21)7-13(15,16)17/h1-3,11,19H,4-5,7H2.
What are the key properties of 2-fluoro-6-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]benzonitrile?
2-fluoro-6-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 301.24 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 133311142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).