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

C25H10F4N4O2 — CID 89192169

IUPAC2-[4-(dicyanomethylidene)-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1cc(Oc2cccc(C(F)(F)F)c2)c(=C(C#N)C#N)cc1Oc1ccc(F)cc1
InChIInChI=1S/C25H10F4N4O2/c26-18-4-6-19(7-5-18)34-23-9-22(16(13-32)14-33)24(10-21(23)15(11-30)12-31)35-20-3-1-2-17(8-20)25(27,28)29/h1-10H
InChIKeyJHVXVNZHCMHHMY-UHFFFAOYSA-N
MW474.37 g/mol
LogP4.82
Rot. Bonds4

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

2-[4-(dicyanomethylidene)-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 89192169) has the molecular formula C25H10F4N4O2 and a molecular weight of 474.37 g/mol. Its IUPAC name is 2-[4-(dicyanomethylidene)-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-(dicyanomethylidene)-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID89192169
Molecular FormulaC25H10F4N4O2
Molecular Weight474.37 g/mol
Exact Mass474.07
IUPAC Name2-[4-(dicyanomethylidene)-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1cc(Oc2cccc(C(F)(F)F)c2)c(=C(C#N)C#N)cc1Oc1ccc(F)cc1
InChIInChI=1S/C25H10F4N4O2/c26-18-4-6-19(7-5-18)34-23-9-22(16(13-32)14-33)24(10-21(23)15(11-30)12-31)35-20-3-1-2-17(8-20)25(27,28)29/h1-10H
InChIKeyJHVXVNZHCMHHMY-UHFFFAOYSA-N
XLogP4.82
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.37
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dicyanomethylidene)-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-(dicyanomethylidene)-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 89192169) is 2-[4-(dicyanomethylidene)-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-(dicyanomethylidene)-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-(dicyanomethylidene)-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile is N#CC(C#N)=c1cc(Oc2cccc(C(F)(F)F)c2)c(=C(C#N)C#N)cc1Oc1ccc(F)cc1.
What is the InChIKey of 2-[4-(dicyanomethylidene)-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is JHVXVNZHCMHHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H10F4N4O2/c26-18-4-6-19(7-5-18)34-23-9-22(16(13-32)14-33)24(10-21(23)15(11-30)12-31)35-20-3-1-2-17(8-20)25(27,28)29/h1-10H.
What are the key properties of 2-[4-(dicyanomethylidene)-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[4-(dicyanomethylidene)-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 474.37 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dicyanomethylidene)-2-(4-fluorophenoxy)-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 89192169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).