2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile

C13H4F6N4 — CID 168601022

IUPAC2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C13H4F6N4/c14-12(15,16)8-1-2-9(13(17,18)19)10(3-8)23-11(6-22)7(4-20)5-21/h1-3,23H
InChIKeyLUSYXOCGXFPXBP-UHFFFAOYSA-N
MW330.19 g/mol
LogP3.96
Rot. Bonds2

About 2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile

2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168601022) has the molecular formula C13H4F6N4 and a molecular weight of 330.19 g/mol. Its IUPAC name is 2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168601022
Molecular FormulaC13H4F6N4
Molecular Weight330.19 g/mol
Exact Mass330.03
IUPAC Name2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C13H4F6N4/c14-12(15,16)8-1-2-9(13(17,18)19)10(3-8)23-11(6-22)7(4-20)5-21/h1-3,23H
InChIKeyLUSYXOCGXFPXBP-UHFFFAOYSA-N
XLogP3.96
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
2-[2-(1-phenylethylamino)-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607940
2-[2-methyl-4-[4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168609850
2-[3-iodo-4-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168609701
2-[5-fluoro-2-iodo-3-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608727
2-[4-phenoxy-2-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607453
2-[2,3-dichloro-6-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607573
2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168610416
2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168601032
2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 2773227
2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606144
2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606201

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile (CID 168601022) is 2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of 2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is LUSYXOCGXFPXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4F6N4/c14-12(15,16)8-1-2-9(13(17,18)19)10(3-8)23-11(6-22)7(4-20)5-21/h1-3,23H.
What are the key properties of 2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile?
2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 330.19 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168601022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).