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

C7H5F3N2O — CID 141328987

IUPAC5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene
SMILES[N-]=[N+]=C1C=CC(OC(F)(F)F)=CC1
InChIInChI=1S/C7H5F3N2O/c8-7(9,10)13-6-3-1-5(12-11)2-4-6/h1,3-4H,2H2
InChIKeyGIKXSPGYXZCVDK-UHFFFAOYSA-N
MW190.12 g/mol
LogP2.04
Rot. Bonds1

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

5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 141328987) has the molecular formula C7H5F3N2O and a molecular weight of 190.12 g/mol. Its IUPAC name is 5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID141328987
Molecular FormulaC7H5F3N2O
Molecular Weight190.12 g/mol
Exact Mass190.04
IUPAC Name5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene
SMILES[N-]=[N+]=C1C=CC(OC(F)(F)F)=CC1
InChIInChI=1S/C7H5F3N2O/c8-7(9,10)13-6-3-1-5(12-11)2-4-6/h1,3-4H,2H2
InChIKeyGIKXSPGYXZCVDK-UHFFFAOYSA-N
XLogP2.04
TPSA45.63 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.12
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene (CID 141328987) is 5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene is [N-]=[N+]=C1C=CC(OC(F)(F)F)=CC1.
What is the InChIKey of 5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is GIKXSPGYXZCVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O/c8-7(9,10)13-6-3-1-5(12-11)2-4-6/h1,3-4H,2H2.
What are the key properties of 5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene?
5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 190.12 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 141328987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).