2-[4-(1-cyanoethylidene)-2,3,5-trifluoro-6-prop-2-enylcyclohexa-2,5-dien-1-ylidene]propanedinitrile

C15H8F3N3 — CID 90851266

IUPAC2-[4-(1-cyanoethylidene)-2,3,5-trifluoro-6-prop-2-enylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESC=CCc1c(F)c(=C(C)C#N)c(F)c(F)c1=C(C#N)C#N
InChIInChI=1S/C15H8F3N3/c1-3-4-10-12(9(6-20)7-21)15(18)14(17)11(13(10)16)8(2)5-19/h3H,1,4H2,2H3
InChIKeyWUCYXGPVKYLDPT-UHFFFAOYSA-N
MW287.24 g/mol
LogP1.72
Rot. Bonds2

About 2-[4-(1-cyanoethylidene)-2,3,5-trifluoro-6-prop-2-enylcyclohexa-2,5-dien-1-ylidene]propanedinitrile

2-[4-(1-cyanoethylidene)-2,3,5-trifluoro-6-prop-2-enylcyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 90851266) has the molecular formula C15H8F3N3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 2-[4-(1-cyanoethylidene)-2,3,5-trifluoro-6-prop-2-enylcyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-(1-cyanoethylidene)-2,3,5-trifluoro-6-prop-2-enylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID90851266
Molecular FormulaC15H8F3N3
Molecular Weight287.24 g/mol
Exact Mass287.07
IUPAC Name2-[4-(1-cyanoethylidene)-2,3,5-trifluoro-6-prop-2-enylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESC=CCc1c(F)c(=C(C)C#N)c(F)c(F)c1=C(C#N)C#N
InChIInChI=1S/C15H8F3N3/c1-3-4-10-12(9(6-20)7-21)15(18)14(17)11(13(10)16)8(2)5-19/h3H,1,4H2,2H3
InChIKeyWUCYXGPVKYLDPT-UHFFFAOYSA-N
XLogP1.72
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-cyanoethylidene)-2,3,5-trifluoro-6-prop-2-enylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-(1-cyanoethylidene)-2,3,5-trifluoro-6-prop-2-enylcyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 90851266) is 2-[4-(1-cyanoethylidene)-2,3,5-trifluoro-6-prop-2-enylcyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-(1-cyanoethylidene)-2,3,5-trifluoro-6-prop-2-enylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-(1-cyanoethylidene)-2,3,5-trifluoro-6-prop-2-enylcyclohexa-2,5-dien-1-ylidene]propanedinitrile is C=CCc1c(F)c(=C(C)C#N)c(F)c(F)c1=C(C#N)C#N.
What is the InChIKey of 2-[4-(1-cyanoethylidene)-2,3,5-trifluoro-6-prop-2-enylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is WUCYXGPVKYLDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3/c1-3-4-10-12(9(6-20)7-21)15(18)14(17)11(13(10)16)8(2)5-19/h3H,1,4H2,2H3.
What are the key properties of 2-[4-(1-cyanoethylidene)-2,3,5-trifluoro-6-prop-2-enylcyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[4-(1-cyanoethylidene)-2,3,5-trifluoro-6-prop-2-enylcyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 287.24 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-cyanoethylidene)-2,3,5-trifluoro-6-prop-2-enylcyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 90851266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).