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

C8H7F2N — CID 70268850

IUPAC2,6-difluoro-4-methylcyclohexa-2,4-diene-1-carbonitrile
SMILESCC1=CC(F)C(C#N)C(F)=C1
InChIInChI=1S/C8H7F2N/c1-5-2-7(9)6(4-11)8(10)3-5/h2-3,6-7H,1H3
InChIKeyYLYUIMHXVOPXOR-UHFFFAOYSA-N
MW155.15 g/mol
LogP2.28
Rot. Bonds

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

2,6-difluoro-4-methylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 70268850) has the molecular formula C8H7F2N and a molecular weight of 155.15 g/mol. Its IUPAC name is 2,6-difluoro-4-methylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-methylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID70268850
Molecular FormulaC8H7F2N
Molecular Weight155.15 g/mol
Exact Mass155.05
IUPAC Name2,6-difluoro-4-methylcyclohexa-2,4-diene-1-carbonitrile
SMILESCC1=CC(F)C(C#N)C(F)=C1
InChIInChI=1S/C8H7F2N/c1-5-2-7(9)6(4-11)8(10)3-5/h2-3,6-7H,1H3
InChIKeyYLYUIMHXVOPXOR-UHFFFAOYSA-N
XLogP2.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,6-difluoro-4-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 2,6-difluoro-4-methylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 2,6-difluoro-4-methylcyclohexa-2,4-diene-1-carbonitrile (CID 70268850) is 2,6-difluoro-4-methylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 2,6-difluoro-4-methylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 2,6-difluoro-4-methylcyclohexa-2,4-diene-1-carbonitrile is CC1=CC(F)C(C#N)C(F)=C1.
What is the InChIKey of 2,6-difluoro-4-methylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is YLYUIMHXVOPXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2N/c1-5-2-7(9)6(4-11)8(10)3-5/h2-3,6-7H,1H3.
What are the key properties of 2,6-difluoro-4-methylcyclohexa-2,4-diene-1-carbonitrile?
2,6-difluoro-4-methylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 155.15 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-methylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 70268850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).