2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile

C11H2BrF3N4 — CID 168606415

IUPAC2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(Br)cc(F)c(F)c1F
InChIInChI=1S/C11H2BrF3N4/c12-6-1-7(13)9(14)10(15)11(6)19-8(4-18)5(2-16)3-17/h1,19H
InChIKeyARDAGKCVRLWYAP-UHFFFAOYSA-N
MW327.06 g/mol
LogP3.10
Rot. Bonds2

About 2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile

2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168606415) has the molecular formula C11H2BrF3N4 and a molecular weight of 327.06 g/mol. Its IUPAC name is 2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168606415
Molecular FormulaC11H2BrF3N4
Molecular Weight327.06 g/mol
Exact Mass325.94
IUPAC Name2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(Br)cc(F)c(F)c1F
InChIInChI=1S/C11H2BrF3N4/c12-6-1-7(13)9(14)10(15)11(6)19-8(4-18)5(2-16)3-17/h1,19H
InChIKeyARDAGKCVRLWYAP-UHFFFAOYSA-N
XLogP3.10
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.06
LogP ≤ 53.10
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168608107
2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606540
2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168600572
2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 168606404
2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168606410
3,5-dibromo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610511
2-(2,4,6-tribromo-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168610462
2-[2,3-difluoro-6-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610432
2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606144
2-[(4,6-dibromo-1H-benzimidazol-5-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168609630
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

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile (CID 168606415) is 2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1c(Br)cc(F)c(F)c1F.
What is the InChIKey of 2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is ARDAGKCVRLWYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H2BrF3N4/c12-6-1-7(13)9(14)10(15)11(6)19-8(4-18)5(2-16)3-17/h1,19H.
What are the key properties of 2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile?
2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 327.06 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168606415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).