2-[4-(dicyanomethylidene)-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile

C13H3F3N4 — CID 87531307

IUPAC2-[4-(dicyanomethylidene)-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1ccc(=C(C#N)C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H3F3N4/c14-13(15,16)12-3-8(9(4-17)5-18)1-2-11(12)10(6-19)7-20/h1-3H
InChIKeyUQHYZSKILHLJLN-UHFFFAOYSA-N
MW272.19 g/mol
LogP1.10
Rot. Bonds

About 2-[4-(dicyanomethylidene)-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile

2-[4-(dicyanomethylidene)-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 87531307) has the molecular formula C13H3F3N4 and a molecular weight of 272.19 g/mol. Its IUPAC name is 2-[4-(dicyanomethylidene)-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-(dicyanomethylidene)-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID87531307
Molecular FormulaC13H3F3N4
Molecular Weight272.19 g/mol
Exact Mass272.03
IUPAC Name2-[4-(dicyanomethylidene)-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1ccc(=C(C#N)C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H3F3N4/c14-13(15,16)12-3-8(9(4-17)5-18)1-2-11(12)10(6-19)7-20/h1-3H
InChIKeyUQHYZSKILHLJLN-UHFFFAOYSA-N
XLogP1.10
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dicyanomethylidene)-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-(dicyanomethylidene)-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 87531307) is 2-[4-(dicyanomethylidene)-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-(dicyanomethylidene)-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-(dicyanomethylidene)-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile is N#CC(C#N)=c1ccc(=C(C#N)C#N)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-(dicyanomethylidene)-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is UQHYZSKILHLJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3F3N4/c14-13(15,16)12-3-8(9(4-17)5-18)1-2-11(12)10(6-19)7-20/h1-3H.
What are the key properties of 2-[4-(dicyanomethylidene)-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[4-(dicyanomethylidene)-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 272.19 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dicyanomethylidene)-3-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 87531307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).