2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile

C8H6F3N — CID 91284000

IUPAC2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile
SMILESN#CC1C=CCC=C1C(F)(F)F
InChIInChI=1S/C8H6F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1,3-4,6H,2H2
InChIKeyVUXGIXWJQYVIKT-UHFFFAOYSA-N
MW173.14 g/mol
LogP2.57
Rot. Bonds

About 2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile

2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile (PubChem CID 91284000) has the molecular formula C8H6F3N and a molecular weight of 173.14 g/mol. Its IUPAC name is 2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile.

Molecular Properties

Compound Name2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile
PubChem CID91284000
Molecular FormulaC8H6F3N
Molecular Weight173.14 g/mol
Exact Mass173.05
IUPAC Name2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile
SMILESN#CC1C=CCC=C1C(F)(F)F
InChIInChI=1S/C8H6F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1,3-4,6H,2H2
InChIKeyVUXGIXWJQYVIKT-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile?
The IUPAC name of 2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile (CID 91284000) is 2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile.
What is the SMILES notation for 2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile?
The canonical SMILES for 2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile is N#CC1C=CCC=C1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile?
The InChIKey is VUXGIXWJQYVIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1,3-4,6H,2H2.
What are the key properties of 2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile?
2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile has a molecular weight of 173.14 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)cyclohexa-2,5-diene-1-carbonitrile is sourced from PubChem (CID 91284000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).