2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]hydrazinylidene]propanedinitrile

C11H5F3N6 — CID 169341585

IUPAC2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1cccc2[nH]c(C(F)(F)F)nc12
InChIInChI=1S/C11H5F3N6/c12-11(13,14)10-17-7-2-1-3-8(9(7)18-10)20-19-6(4-15)5-16/h1-3,20H,(H,17,18)
InChIKeyUIRHHOTXLBTPKN-UHFFFAOYSA-N
MW278.20 g/mol
LogP2.40
Rot. Bonds2

About 2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]hydrazinylidene]propanedinitrile

2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]hydrazinylidene]propanedinitrile (PubChem CID 169341585) has the molecular formula C11H5F3N6 and a molecular weight of 278.20 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]hydrazinylidene]propanedinitrile
PubChem CID169341585
Molecular FormulaC11H5F3N6
Molecular Weight278.20 g/mol
Exact Mass278.05
IUPAC Name2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1cccc2[nH]c(C(F)(F)F)nc12
InChIInChI=1S/C11H5F3N6/c12-11(13,14)10-17-7-2-1-3-8(9(7)18-10)20-19-6(4-15)5-16/h1-3,20H,(H,17,18)
InChIKeyUIRHHOTXLBTPKN-UHFFFAOYSA-N
XLogP2.40
TPSA100.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 52.40
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]hydrazinylidene]propanedinitrile (CID 169341585) is 2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1cccc2[nH]c(C(F)(F)F)nc12.
What is the InChIKey of 2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]hydrazinylidene]propanedinitrile?
The InChIKey is UIRHHOTXLBTPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N6/c12-11(13,14)10-17-7-2-1-3-8(9(7)18-10)20-19-6(4-15)5-16/h1-3,20H,(H,17,18).
What are the key properties of 2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]hydrazinylidene]propanedinitrile?
2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]hydrazinylidene]propanedinitrile has a molecular weight of 278.20 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169341585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).