2-[2-chloro-5-(trifluoromethylsulfonyl)anilino]ethene-1,1,2-tricarbonitrile

C12H4ClF3N4O2S — CID 168608491

IUPAC2-[2-chloro-5-(trifluoromethylsulfonyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(S(=O)(=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H4ClF3N4O2S/c13-9-2-1-8(23(21,22)12(14,15)16)3-10(9)20-11(6-19)7(4-17)5-18/h1-3,20H
InChIKeyWXRZDVSQCCTFQS-UHFFFAOYSA-N
MW360.70 g/mol
LogP2.87
Rot. Bonds3

About 2-[2-chloro-5-(trifluoromethylsulfonyl)anilino]ethene-1,1,2-tricarbonitrile

2-[2-chloro-5-(trifluoromethylsulfonyl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168608491) has the molecular formula C12H4ClF3N4O2S and a molecular weight of 360.70 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethylsulfonyl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[2-chloro-5-(trifluoromethylsulfonyl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168608491
Molecular FormulaC12H4ClF3N4O2S
Molecular Weight360.70 g/mol
Exact Mass359.97
IUPAC Name2-[2-chloro-5-(trifluoromethylsulfonyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(S(=O)(=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H4ClF3N4O2S/c13-9-2-1-8(23(21,22)12(14,15)16)3-10(9)20-11(6-19)7(4-17)5-18/h1-3,20H
InChIKeyWXRZDVSQCCTFQS-UHFFFAOYSA-N
XLogP2.87
TPSA117.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.70
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168600544
N-[2-methyl-5-(trifluoromethylsulfonyl)phenyl]acetamide
CID 825465
1-chloro-2,4-bis(trifluoromethylsulfonyl)benzene
CID 3496072
2-chloro-5-(trifluoromethylsulfonyl)aniline;ethane
CID 143086090
N-(5-acetamido-2-chlorophenyl)-4-(trifluoromethylsulfonyl)benzamide
CID 55916990
5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606623
N-[5-chloro-4-fluoro-2-(1,2,2-tricyanoethenylamino)phenyl]acetamide
CID 168607036
2-[2,3-dichloro-6-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607573
2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168601022
2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile
CID 168608663
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-4-cyanobenzamide
CID 5218436
N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfonylacetamide
CID 21209944

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethylsulfonyl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[2-chloro-5-(trifluoromethylsulfonyl)anilino]ethene-1,1,2-tricarbonitrile (CID 168608491) is 2-[2-chloro-5-(trifluoromethylsulfonyl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[2-chloro-5-(trifluoromethylsulfonyl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[2-chloro-5-(trifluoromethylsulfonyl)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cc(S(=O)(=O)C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-[2-chloro-5-(trifluoromethylsulfonyl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is WXRZDVSQCCTFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4ClF3N4O2S/c13-9-2-1-8(23(21,22)12(14,15)16)3-10(9)20-11(6-19)7(4-17)5-18/h1-3,20H.
What are the key properties of 2-[2-chloro-5-(trifluoromethylsulfonyl)anilino]ethene-1,1,2-tricarbonitrile?
2-[2-chloro-5-(trifluoromethylsulfonyl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 360.70 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(trifluoromethylsulfonyl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).