1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile

C8H8FN — CID 66671274

IUPAC1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile
SMILESCC1C=CC=CC1(F)C#N
InChIInChI=1S/C8H8FN/c1-7-4-2-3-5-8(7,9)6-10/h2-5,7H,1H3
InChIKeyUOKISADQDMBUFC-UHFFFAOYSA-N
MW137.16 g/mol
LogP1.98
Rot. Bonds

About 1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile

1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 66671274) has the molecular formula C8H8FN and a molecular weight of 137.16 g/mol. Its IUPAC name is 1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID66671274
Molecular FormulaC8H8FN
Molecular Weight137.16 g/mol
Exact Mass137.06
IUPAC Name1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile
SMILESCC1C=CC=CC1(F)C#N
InChIInChI=1S/C8H8FN/c1-7-4-2-3-5-8(7,9)6-10/h2-5,7H,1H3
InChIKeyUOKISADQDMBUFC-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-fluoro-6-methylcyclohexa-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 1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile (CID 66671274) is 1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile is CC1C=CC=CC1(F)C#N.
What is the InChIKey of 1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is UOKISADQDMBUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN/c1-7-4-2-3-5-8(7,9)6-10/h2-5,7H,1H3.
What are the key properties of 1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile?
1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 137.16 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-methylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 66671274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).