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

C7H6ClF3N2O — CID 141328986

IUPAC5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene;hydrochloride
SMILESCl.[N-]=[N+]=C1C=CC(OC(F)(F)F)=CC1
InChIInChI=1S/C7H5F3N2O.ClH/c8-7(9,10)13-6-3-1-5(12-11)2-4-6;/h1,3-4H,2H2;1H
InChIKeyNHZICRIJNMODQT-UHFFFAOYSA-N
MW226.59 g/mol
LogP2.46
Rot. Bonds1

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

5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene;hydrochloride (PubChem CID 141328986) has the molecular formula C7H6ClF3N2O and a molecular weight of 226.59 g/mol. Its IUPAC name is 5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene;hydrochloride.

Molecular Properties

Compound Name5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene;hydrochloride
PubChem CID141328986
Molecular FormulaC7H6ClF3N2O
Molecular Weight226.59 g/mol
Exact Mass226.01
IUPAC Name5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene;hydrochloride
SMILESCl.[N-]=[N+]=C1C=CC(OC(F)(F)F)=CC1
InChIInChI=1S/C7H5F3N2O.ClH/c8-7(9,10)13-6-3-1-5(12-11)2-4-6;/h1,3-4H,2H2;1H
InChIKeyNHZICRIJNMODQT-UHFFFAOYSA-N
XLogP2.46
TPSA45.63 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.59
LogP ≤ 52.46
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;hydrochloride?
The IUPAC name of 5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene;hydrochloride (CID 141328986) is 5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene;hydrochloride.
What is the SMILES notation for 5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene;hydrochloride?
The canonical SMILES for 5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene;hydrochloride is Cl.[N-]=[N+]=C1C=CC(OC(F)(F)F)=CC1.
What is the InChIKey of 5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene;hydrochloride?
The InChIKey is NHZICRIJNMODQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O.ClH/c8-7(9,10)13-6-3-1-5(12-11)2-4-6;/h1,3-4H,2H2;1H.
What are the key properties of 5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene;hydrochloride?
5-diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene;hydrochloride has a molecular weight of 226.59 g/mol, XLogP of 2.46, 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;hydrochloride is sourced from PubChem (CID 141328986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).