2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile

C11H3F3N4 — CID 168606540

IUPAC2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(F)ccc(F)c1F
InChIInChI=1S/C11H3F3N4/c12-7-1-2-8(13)11(10(7)14)18-9(5-17)6(3-15)4-16/h1-2,18H
InChIKeySDWSIEAJBHRAOL-UHFFFAOYSA-N
MW248.17 g/mol
LogP2.34
Rot. Bonds2

About 2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile

2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168606540) has the molecular formula C11H3F3N4 and a molecular weight of 248.17 g/mol. Its IUPAC name is 2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168606540
Molecular FormulaC11H3F3N4
Molecular Weight248.17 g/mol
Exact Mass248.03
IUPAC Name2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(F)ccc(F)c1F
InChIInChI=1S/C11H3F3N4/c12-7-1-2-8(13)11(10(7)14)18-9(5-17)6(3-15)4-16/h1-2,18H
InChIKeySDWSIEAJBHRAOL-UHFFFAOYSA-N
XLogP2.34
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[2,3-difluoro-6-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610432
2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606415
2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606144
2-(2,6-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 13198991
2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168610628
2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168600572
2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610128
2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168601032
2-[2-(2,2-dimethylpropoxy)-6-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168609538
2-(2-fluoro-3-methyl-6-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168607507
2-(2-cyclopentyloxy-6-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168609548
2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168608107

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile (CID 168606540) is 2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1c(F)ccc(F)c1F.
What is the InChIKey of 2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is SDWSIEAJBHRAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3F3N4/c12-7-1-2-8(13)11(10(7)14)18-9(5-17)6(3-15)4-16/h1-2,18H.
What are the key properties of 2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile?
2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 248.17 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168606540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).