4-fluorocyclohexa-2,4-diene-1-carbonitrile

C7H6FN — CID 58039812

IUPAC4-fluorocyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=CC(F)=CC1
InChIInChI=1S/C7H6FN/c8-7-3-1-6(5-9)2-4-7/h1,3-4,6H,2H2
InChIKeyPIRGTASSESCUTP-UHFFFAOYSA-N
MW123.13 g/mol
LogP1.94
Rot. Bonds

About 4-fluorocyclohexa-2,4-diene-1-carbonitrile

4-fluorocyclohexa-2,4-diene-1-carbonitrile (PubChem CID 58039812) has the molecular formula C7H6FN and a molecular weight of 123.13 g/mol. Its IUPAC name is 4-fluorocyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name4-fluorocyclohexa-2,4-diene-1-carbonitrile
PubChem CID58039812
Molecular FormulaC7H6FN
Molecular Weight123.13 g/mol
Exact Mass123.05
IUPAC Name4-fluorocyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=CC(F)=CC1
InChIInChI=1S/C7H6FN/c8-7-3-1-6(5-9)2-4-7/h1,3-4,6H,2H2
InChIKeyPIRGTASSESCUTP-UHFFFAOYSA-N
XLogP1.94
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.13
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-fluorocyclohexa-2,4-diene-1-carbonitrile 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 4-fluorocyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 4-fluorocyclohexa-2,4-diene-1-carbonitrile (CID 58039812) is 4-fluorocyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 4-fluorocyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 4-fluorocyclohexa-2,4-diene-1-carbonitrile is N#CC1C=CC(F)=CC1.
What is the InChIKey of 4-fluorocyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is PIRGTASSESCUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FN/c8-7-3-1-6(5-9)2-4-7/h1,3-4,6H,2H2.
What are the key properties of 4-fluorocyclohexa-2,4-diene-1-carbonitrile?
4-fluorocyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 123.13 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorocyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 58039812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).