3,4-difluorocyclohexa-1,5-diene-1,4-dicarbonitrile

C8H4F2N2 — CID 22463469

IUPAC3,4-difluorocyclohexa-1,5-diene-1,4-dicarbonitrile
SMILESN#CC1=CC(F)C(F)(C#N)C=C1
InChIInChI=1S/C8H4F2N2/c9-7-3-6(4-11)1-2-8(7,10)5-12/h1-3,7H
InChIKeyJUAAOZBJVYUBSX-UHFFFAOYSA-N
MW166.13 g/mol
LogP1.58
Rot. Bonds

About 3,4-difluorocyclohexa-1,5-diene-1,4-dicarbonitrile

3,4-difluorocyclohexa-1,5-diene-1,4-dicarbonitrile (PubChem CID 22463469) has the molecular formula C8H4F2N2 and a molecular weight of 166.13 g/mol. Its IUPAC name is 3,4-difluorocyclohexa-1,5-diene-1,4-dicarbonitrile.

Molecular Properties

Compound Name3,4-difluorocyclohexa-1,5-diene-1,4-dicarbonitrile
PubChem CID22463469
Molecular FormulaC8H4F2N2
Molecular Weight166.13 g/mol
Exact Mass166.03
IUPAC Name3,4-difluorocyclohexa-1,5-diene-1,4-dicarbonitrile
SMILESN#CC1=CC(F)C(F)(C#N)C=C1
InChIInChI=1S/C8H4F2N2/c9-7-3-6(4-11)1-2-8(7,10)5-12/h1-3,7H
InChIKeyJUAAOZBJVYUBSX-UHFFFAOYSA-N
XLogP1.58
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluorocyclohexa-1,5-diene-1,4-dicarbonitrile?
The IUPAC name of 3,4-difluorocyclohexa-1,5-diene-1,4-dicarbonitrile (CID 22463469) is 3,4-difluorocyclohexa-1,5-diene-1,4-dicarbonitrile.
What is the SMILES notation for 3,4-difluorocyclohexa-1,5-diene-1,4-dicarbonitrile?
The canonical SMILES for 3,4-difluorocyclohexa-1,5-diene-1,4-dicarbonitrile is N#CC1=CC(F)C(F)(C#N)C=C1.
What is the InChIKey of 3,4-difluorocyclohexa-1,5-diene-1,4-dicarbonitrile?
The InChIKey is JUAAOZBJVYUBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2N2/c9-7-3-6(4-11)1-2-8(7,10)5-12/h1-3,7H.
What are the key properties of 3,4-difluorocyclohexa-1,5-diene-1,4-dicarbonitrile?
3,4-difluorocyclohexa-1,5-diene-1,4-dicarbonitrile has a molecular weight of 166.13 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluorocyclohexa-1,5-diene-1,4-dicarbonitrile is sourced from PubChem (CID 22463469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).