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

C12H3FN4 — CID 19748576

IUPAC2-[4-(dicyanomethylidene)-3-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1ccc(=C(C#N)C#N)c(F)c1
InChIInChI=1S/C12H3FN4/c13-12-3-8(9(4-14)5-15)1-2-11(12)10(6-16)7-17/h1-3H
InChIKeyBXPLEMMFZOKIHP-UHFFFAOYSA-N
MW222.18 g/mol
LogP0.22
Rot. Bonds

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

2-[4-(dicyanomethylidene)-3-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 19748576) has the molecular formula C12H3FN4 and a molecular weight of 222.18 g/mol. Its IUPAC name is 2-[4-(dicyanomethylidene)-3-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-(dicyanomethylidene)-3-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID19748576
Molecular FormulaC12H3FN4
Molecular Weight222.18 g/mol
Exact Mass222.03
IUPAC Name2-[4-(dicyanomethylidene)-3-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1ccc(=C(C#N)C#N)c(F)c1
InChIInChI=1S/C12H3FN4/c13-12-3-8(9(4-14)5-15)1-2-11(12)10(6-16)7-17/h1-3H
InChIKeyBXPLEMMFZOKIHP-UHFFFAOYSA-N
XLogP0.22
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 50.22
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-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-(dicyanomethylidene)-3-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 19748576) is 2-[4-(dicyanomethylidene)-3-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-(dicyanomethylidene)-3-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-(dicyanomethylidene)-3-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile is N#CC(C#N)=c1ccc(=C(C#N)C#N)c(F)c1.
What is the InChIKey of 2-[4-(dicyanomethylidene)-3-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is BXPLEMMFZOKIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3FN4/c13-12-3-8(9(4-14)5-15)1-2-11(12)10(6-16)7-17/h1-3H.
What are the key properties of 2-[4-(dicyanomethylidene)-3-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[4-(dicyanomethylidene)-3-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 222.18 g/mol, XLogP of 0.22, 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-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 19748576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).