2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile

C11H2Br2ClFN4 — CID 168608107

IUPAC2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(Cl)cc(Br)c(F)c1Br
InChIInChI=1S/C11H2Br2ClFN4/c12-6-1-7(14)11(9(13)10(6)15)19-8(4-18)5(2-16)3-17/h1,19H
InChIKeyPWYGDNLCLWUBHQ-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.24
Rot. Bonds2

About 2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile

2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168608107) has the molecular formula C11H2Br2ClFN4 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168608107
Molecular FormulaC11H2Br2ClFN4
Molecular Weight404.42 g/mol
Exact Mass401.83
IUPAC Name2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(Cl)cc(Br)c(F)c1Br
InChIInChI=1S/C11H2Br2ClFN4/c12-6-1-7(14)11(9(13)10(6)15)19-8(4-18)5(2-16)3-17/h1,19H
InChIKeyPWYGDNLCLWUBHQ-UHFFFAOYSA-N
XLogP4.24
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.24
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-cyano-N-(2,4-dibromo-6-chloro-3-fluorophenyl)acetamide
CID 168521788
2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606415
2-(4-bromo-2-chloro-5-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168607242
2-[4-bromo-2-chloro-6-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168606506
2-(2,4-dibromo-3,5-dichloroanilino)ethene-1,1,2-tricarbonitrile
CID 168606921
2-(2,6-dibromo-3,4-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 168606404
2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606540
2-(6-bromo-2-chloro-3-cyanoanilino)ethene-1,1,2-tricarbonitrile
CID 168608929
2-(2-bromo-5-chloro-4-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609705
N-[5-chloro-4-fluoro-2-(1,2,2-tricyanoethenylamino)phenyl]acetamide
CID 168607036
2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168600572
2-[4-bromo-2,6-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168606410

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile (CID 168608107) is 2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1c(Cl)cc(Br)c(F)c1Br.
What is the InChIKey of 2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is PWYGDNLCLWUBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H2Br2ClFN4/c12-6-1-7(14)11(9(13)10(6)15)19-8(4-18)5(2-16)3-17/h1,19H.
What are the key properties of 2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile?
2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 404.42 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromo-6-chloro-3-fluoroanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168608107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).