5-chloro-2,6-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile

C8H3ClF2N2 — CID 21223086

IUPAC5-chloro-2,6-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile
SMILESN#CC1=CC(Cl)=C(F)C(C#N)C1F
InChIInChI=1S/C8H3ClF2N2/c9-6-1-4(2-12)7(10)5(3-13)8(6)11/h1,5,7H
InChIKeyVSLDXCIXLKRUOL-UHFFFAOYSA-N
MW200.57 g/mol
LogP2.35
Rot. Bonds

About 5-chloro-2,6-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile

5-chloro-2,6-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile (PubChem CID 21223086) has the molecular formula C8H3ClF2N2 and a molecular weight of 200.57 g/mol. Its IUPAC name is 5-chloro-2,6-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-chloro-2,6-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile
PubChem CID21223086
Molecular FormulaC8H3ClF2N2
Molecular Weight200.57 g/mol
Exact Mass200.00
IUPAC Name5-chloro-2,6-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile
SMILESN#CC1=CC(Cl)=C(F)C(C#N)C1F
InChIInChI=1S/C8H3ClF2N2/c9-6-1-4(2-12)7(10)5(3-13)8(6)11/h1,5,7H
InChIKeyVSLDXCIXLKRUOL-UHFFFAOYSA-N
XLogP2.35
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.57
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-chloro-2,6-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,6-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile?
The IUPAC name of 5-chloro-2,6-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile (CID 21223086) is 5-chloro-2,6-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile.
What is the SMILES notation for 5-chloro-2,6-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile?
The canonical SMILES for 5-chloro-2,6-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile is N#CC1=CC(Cl)=C(F)C(C#N)C1F.
What is the InChIKey of 5-chloro-2,6-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile?
The InChIKey is VSLDXCIXLKRUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF2N2/c9-6-1-4(2-12)7(10)5(3-13)8(6)11/h1,5,7H.
What are the key properties of 5-chloro-2,6-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile?
5-chloro-2,6-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile has a molecular weight of 200.57 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,6-difluorocyclohexa-3,5-diene-1,3-dicarbonitrile is sourced from PubChem (CID 21223086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).