2-[hydrazinyl-(2,3,5,6-tetrafluoro-4-prop-2-enylphenyl)methylidene]propanedinitrile

C13H8F4N4 — CID 88640212

IUPAC2-[hydrazinyl-(2,3,5,6-tetrafluoro-4-prop-2-enylphenyl)methylidene]propanedinitrile
SMILESC=CCc1c(F)c(F)c(C(NN)=C(C#N)C#N)c(F)c1F
InChIInChI=1S/C13H8F4N4/c1-2-3-7-9(14)11(16)8(12(17)10(7)15)13(21-20)6(4-18)5-19/h2,21H,1,3,20H2
InChIKeyIIWKYFVSVAPCCB-UHFFFAOYSA-N
MW296.23 g/mol
LogP2.19
Rot. Bonds4

About 2-[hydrazinyl-(2,3,5,6-tetrafluoro-4-prop-2-enylphenyl)methylidene]propanedinitrile

2-[hydrazinyl-(2,3,5,6-tetrafluoro-4-prop-2-enylphenyl)methylidene]propanedinitrile (PubChem CID 88640212) has the molecular formula C13H8F4N4 and a molecular weight of 296.23 g/mol. Its IUPAC name is 2-[hydrazinyl-(2,3,5,6-tetrafluoro-4-prop-2-enylphenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[hydrazinyl-(2,3,5,6-tetrafluoro-4-prop-2-enylphenyl)methylidene]propanedinitrile
PubChem CID88640212
Molecular FormulaC13H8F4N4
Molecular Weight296.23 g/mol
Exact Mass296.07
IUPAC Name2-[hydrazinyl-(2,3,5,6-tetrafluoro-4-prop-2-enylphenyl)methylidene]propanedinitrile
SMILESC=CCc1c(F)c(F)c(C(NN)=C(C#N)C#N)c(F)c1F
InChIInChI=1S/C13H8F4N4/c1-2-3-7-9(14)11(16)8(12(17)10(7)15)13(21-20)6(4-18)5-19/h2,21H,1,3,20H2
InChIKeyIIWKYFVSVAPCCB-UHFFFAOYSA-N
XLogP2.19
TPSA85.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[hydrazinyl-(2,3,5,6-tetrafluoro-4-prop-2-enylphenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[hydrazinyl-(2,3,5,6-tetrafluoro-4-prop-2-enylphenyl)methylidene]propanedinitrile (CID 88640212) is 2-[hydrazinyl-(2,3,5,6-tetrafluoro-4-prop-2-enylphenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[hydrazinyl-(2,3,5,6-tetrafluoro-4-prop-2-enylphenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[hydrazinyl-(2,3,5,6-tetrafluoro-4-prop-2-enylphenyl)methylidene]propanedinitrile is C=CCc1c(F)c(F)c(C(NN)=C(C#N)C#N)c(F)c1F.
What is the InChIKey of 2-[hydrazinyl-(2,3,5,6-tetrafluoro-4-prop-2-enylphenyl)methylidene]propanedinitrile?
The InChIKey is IIWKYFVSVAPCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N4/c1-2-3-7-9(14)11(16)8(12(17)10(7)15)13(21-20)6(4-18)5-19/h2,21H,1,3,20H2.
What are the key properties of 2-[hydrazinyl-(2,3,5,6-tetrafluoro-4-prop-2-enylphenyl)methylidene]propanedinitrile?
2-[hydrazinyl-(2,3,5,6-tetrafluoro-4-prop-2-enylphenyl)methylidene]propanedinitrile has a molecular weight of 296.23 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydrazinyl-(2,3,5,6-tetrafluoro-4-prop-2-enylphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 88640212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).