2-[[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile

C11H3F3IN5 — CID 169338743

IUPAC2-[[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1c(I)cc(C(F)(F)F)cc1C#N
InChIInChI=1S/C11H3F3IN5/c12-11(13,14)7-1-6(3-16)10(9(15)2-7)20-19-8(4-17)5-18/h1-2,20H
InChIKeyRXDBHOBIVRTJHD-UHFFFAOYSA-N
MW389.08 g/mol
LogP3.00
Rot. Bonds2

About 2-[[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile

2-[[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169338743) has the molecular formula C11H3F3IN5 and a molecular weight of 389.08 g/mol. Its IUPAC name is 2-[[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
PubChem CID169338743
Molecular FormulaC11H3F3IN5
Molecular Weight389.08 g/mol
Exact Mass388.94
IUPAC Name2-[[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1c(I)cc(C(F)(F)F)cc1C#N
InChIInChI=1S/C11H3F3IN5/c12-11(13,14)7-1-6(3-16)10(9(15)2-7)20-19-8(4-17)5-18/h1-2,20H
InChIKeyRXDBHOBIVRTJHD-UHFFFAOYSA-N
XLogP3.00
TPSA95.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.08
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169341832
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodo-5-(trifluoromethyl)benzonitrile
CID 168537874
2-chloro-N'-[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]ethanimidamide
CID 169366449
2-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169337957
(1Z)-4-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]benzenecarboximidoyl cyanide
CID 18471601
2-[(2,6-dichloro-4-cyanophenyl)hydrazinylidene]propanedinitrile
CID 3049422
4-[2-(dicyanomethylidene)hydrazinyl]benzene-1,2-dicarbonitrile
CID 169337793
2-[(2,6-difluoro-4-methylphenyl)hydrazinylidene]propanedinitrile
CID 169339068
3-(bromomethyl)-2-iodo-5-(trifluoromethyl)benzonitrile
CID 171019372
2-(hydroxymethyl)-3-methyl-5-(trifluoromethyl)benzonitrile
CID 131574698
2-[(4,5-dichloro-2-cyanophenyl)hydrazinylidene]propanedinitrile
CID 169341494
(1Z)-4-cyano-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]benzenecarbohydrazonoyl chloride
CID 18471607

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile (CID 169338743) is 2-[[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1c(I)cc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is RXDBHOBIVRTJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3F3IN5/c12-11(13,14)7-1-6(3-16)10(9(15)2-7)20-19-8(4-17)5-18/h1-2,20H.
What are the key properties of 2-[[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile?
2-[[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 389.08 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-6-iodo-4-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169338743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).