2-[[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile

C11H7F3N4O — CID 169339854

IUPAC2-[[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1cccc(C(F)(F)F)c1CO
InChIInChI=1S/C11H7F3N4O/c12-11(13,14)9-2-1-3-10(8(9)6-19)18-17-7(4-15)5-16/h1-3,18-19H,6H2
InChIKeyJBBKAKHVAJXBIY-UHFFFAOYSA-N
MW268.20 g/mol
LogP2.01
Rot. Bonds3

About 2-[[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile

2-[[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169339854) has the molecular formula C11H7F3N4O and a molecular weight of 268.20 g/mol. Its IUPAC name is 2-[[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
PubChem CID169339854
Molecular FormulaC11H7F3N4O
Molecular Weight268.20 g/mol
Exact Mass268.06
IUPAC Name2-[[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1cccc(C(F)(F)F)c1CO
InChIInChI=1S/C11H7F3N4O/c12-11(13,14)9-2-1-3-10(8(9)6-19)18-17-7(4-15)5-16/h1-3,18-19H,6H2
InChIKeyJBBKAKHVAJXBIY-UHFFFAOYSA-N
XLogP2.01
TPSA92.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 52.01
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-(hydroxymethyl)-3-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile (CID 169339854) is 2-[[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1cccc(C(F)(F)F)c1CO.
What is the InChIKey of 2-[[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is JBBKAKHVAJXBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4O/c12-11(13,14)9-2-1-3-10(8(9)6-19)18-17-7(4-15)5-16/h1-3,18-19H,6H2.
What are the key properties of 2-[[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile?
2-[[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 268.20 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169339854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).