4-fluoro-4-methylcyclohexa-1,5-diene-1-carbonitrile

C8H8FN — CID 67297155

IUPAC4-fluoro-4-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1(F)C=CC(C#N)=CC1
InChIInChI=1S/C8H8FN/c1-8(9)4-2-7(6-10)3-5-8/h2-4H,5H2,1H3
InChIKeyQDGCHCBWFCUNPX-UHFFFAOYSA-N
MW137.16 g/mol
LogP2.12
Rot. Bonds

About 4-fluoro-4-methylcyclohexa-1,5-diene-1-carbonitrile

4-fluoro-4-methylcyclohexa-1,5-diene-1-carbonitrile (PubChem CID 67297155) has the molecular formula C8H8FN and a molecular weight of 137.16 g/mol. Its IUPAC name is 4-fluoro-4-methylcyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-fluoro-4-methylcyclohexa-1,5-diene-1-carbonitrile
PubChem CID67297155
Molecular FormulaC8H8FN
Molecular Weight137.16 g/mol
Exact Mass137.06
IUPAC Name4-fluoro-4-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1(F)C=CC(C#N)=CC1
InChIInChI=1S/C8H8FN/c1-8(9)4-2-7(6-10)3-5-8/h2-4H,5H2,1H3
InChIKeyQDGCHCBWFCUNPX-UHFFFAOYSA-N
XLogP2.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.16
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-fluoro-4-methylcyclohexa-1,5-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-fluoro-4-methylcyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4-fluoro-4-methylcyclohexa-1,5-diene-1-carbonitrile (CID 67297155) is 4-fluoro-4-methylcyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4-fluoro-4-methylcyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4-fluoro-4-methylcyclohexa-1,5-diene-1-carbonitrile is CC1(F)C=CC(C#N)=CC1.
What is the InChIKey of 4-fluoro-4-methylcyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is QDGCHCBWFCUNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN/c1-8(9)4-2-7(6-10)3-5-8/h2-4H,5H2,1H3.
What are the key properties of 4-fluoro-4-methylcyclohexa-1,5-diene-1-carbonitrile?
4-fluoro-4-methylcyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 137.16 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-methylcyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 67297155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).