2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile

C8H6F3N — CID 163480599

IUPAC2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=C(C(F)(F)F)C=CCC1
InChIInChI=1S/C8H6F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h2,4H,1,3H2
InChIKeyCEEKZVKQCYYSSB-UHFFFAOYSA-N
MW173.14 g/mol
LogP2.72
Rot. Bonds

About 2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile

2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 163480599) has the molecular formula C8H6F3N and a molecular weight of 173.14 g/mol. Its IUPAC name is 2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
PubChem CID163480599
Molecular FormulaC8H6F3N
Molecular Weight173.14 g/mol
Exact Mass173.05
IUPAC Name2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=C(C(F)(F)F)C=CCC1
InChIInChI=1S/C8H6F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h2,4H,1,3H2
InChIKeyCEEKZVKQCYYSSB-UHFFFAOYSA-N
XLogP2.72
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.14
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(trifluoromethyl)cyclohexa-1,3-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-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (CID 163480599) is 2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is N#CC1=C(C(F)(F)F)C=CCC1.
What is the InChIKey of 2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is CEEKZVKQCYYSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h2,4H,1,3H2.
What are the key properties of 2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 173.14 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 163480599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).