5-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile

C8H8FN — CID 77440617

IUPAC5-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1C=C(C#N)C=C(F)C1
InChIInChI=1S/C8H8FN/c1-6-2-7(5-10)4-8(9)3-6/h2,4,6H,3H2,1H3
InChIKeyLCKTZYDFKMJLGV-UHFFFAOYSA-N
MW137.16 g/mol
LogP2.33
Rot. Bonds

About 5-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile

5-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile (PubChem CID 77440617) has the molecular formula C8H8FN and a molecular weight of 137.16 g/mol. Its IUPAC name is 5-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name5-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile
PubChem CID77440617
Molecular FormulaC8H8FN
Molecular Weight137.16 g/mol
Exact Mass137.06
IUPAC Name5-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile
SMILESCC1C=C(C#N)C=C(F)C1
InChIInChI=1S/C8H8FN/c1-6-2-7(5-10)4-8(9)3-6/h2,4,6H,3H2,1H3
InChIKeyLCKTZYDFKMJLGV-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-fluoro-3-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 5-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 5-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile (CID 77440617) is 5-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 5-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 5-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile is CC1C=C(C#N)C=C(F)C1.
What is the InChIKey of 5-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is LCKTZYDFKMJLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN/c1-6-2-7(5-10)4-8(9)3-6/h2,4,6H,3H2,1H3.
What are the key properties of 5-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile?
5-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 137.16 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methylcyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 77440617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).