5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene

C7H5F3N2 — CID 19748478

IUPAC5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILES[N-]=[N+]=C1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C7H5F3N2/c8-7(9,10)5-1-3-6(12-11)4-2-5/h1-3H,4H2
InChIKeyXGJNBBSIJMEHQX-UHFFFAOYSA-N
MW174.12 g/mol
LogP2.11
Rot. Bonds

About 5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene

5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 19748478) has the molecular formula C7H5F3N2 and a molecular weight of 174.12 g/mol. Its IUPAC name is 5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID19748478
Molecular FormulaC7H5F3N2
Molecular Weight174.12 g/mol
Exact Mass174.04
IUPAC Name5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILES[N-]=[N+]=C1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C7H5F3N2/c8-7(9,10)5-1-3-6(12-11)4-2-5/h1-3H,4H2
InChIKeyXGJNBBSIJMEHQX-UHFFFAOYSA-N
XLogP2.11
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.12
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene 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-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 19748478) is 5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene is [N-]=[N+]=C1C=CC(C(F)(F)F)=CC1.
What is the InChIKey of 5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is XGJNBBSIJMEHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2/c8-7(9,10)5-1-3-6(12-11)4-2-5/h1-3H,4H2.
What are the key properties of 5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene?
5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 174.12 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 19748478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).