2,6-difluorocyclohexa-1,3-diene-1,3,5-tricarbonitrile

C9H3F2N3 — CID 21223087

IUPAC2,6-difluorocyclohexa-1,3-diene-1,3,5-tricarbonitrile
SMILESN#CC1=CC(C#N)C(F)C(C#N)=C1F
InChIInChI=1S/C9H3F2N3/c10-8-5(2-12)1-6(3-13)9(11)7(8)4-14/h1,5,8H
InChIKeyYQTNAJXLNSRLFH-UHFFFAOYSA-N
MW191.14 g/mol
LogP1.68
Rot. Bonds

About 2,6-difluorocyclohexa-1,3-diene-1,3,5-tricarbonitrile

2,6-difluorocyclohexa-1,3-diene-1,3,5-tricarbonitrile (PubChem CID 21223087) has the molecular formula C9H3F2N3 and a molecular weight of 191.14 g/mol. Its IUPAC name is 2,6-difluorocyclohexa-1,3-diene-1,3,5-tricarbonitrile.

Molecular Properties

Compound Name2,6-difluorocyclohexa-1,3-diene-1,3,5-tricarbonitrile
PubChem CID21223087
Molecular FormulaC9H3F2N3
Molecular Weight191.14 g/mol
Exact Mass191.03
IUPAC Name2,6-difluorocyclohexa-1,3-diene-1,3,5-tricarbonitrile
SMILESN#CC1=CC(C#N)C(F)C(C#N)=C1F
InChIInChI=1S/C9H3F2N3/c10-8-5(2-12)1-6(3-13)9(11)7(8)4-14/h1,5,8H
InChIKeyYQTNAJXLNSRLFH-UHFFFAOYSA-N
XLogP1.68
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluorocyclohexa-1,3-diene-1,3,5-tricarbonitrile?
The IUPAC name of 2,6-difluorocyclohexa-1,3-diene-1,3,5-tricarbonitrile (CID 21223087) is 2,6-difluorocyclohexa-1,3-diene-1,3,5-tricarbonitrile.
What is the SMILES notation for 2,6-difluorocyclohexa-1,3-diene-1,3,5-tricarbonitrile?
The canonical SMILES for 2,6-difluorocyclohexa-1,3-diene-1,3,5-tricarbonitrile is N#CC1=CC(C#N)C(F)C(C#N)=C1F.
What is the InChIKey of 2,6-difluorocyclohexa-1,3-diene-1,3,5-tricarbonitrile?
The InChIKey is YQTNAJXLNSRLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F2N3/c10-8-5(2-12)1-6(3-13)9(11)7(8)4-14/h1,5,8H.
What are the key properties of 2,6-difluorocyclohexa-1,3-diene-1,3,5-tricarbonitrile?
2,6-difluorocyclohexa-1,3-diene-1,3,5-tricarbonitrile has a molecular weight of 191.14 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluorocyclohexa-1,3-diene-1,3,5-tricarbonitrile is sourced from PubChem (CID 21223087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).