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

C7H6ClF3N2 — CID 141328973

IUPAC5-diazo-1-(trifluoromethyl)cyclohexa-1,3-diene;hydrochloride
SMILESCl.[N-]=[N+]=C1C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C7H5F3N2.ClH/c8-7(9,10)5-2-1-3-6(4-5)12-11;/h1-3H,4H2;1H
InChIKeySKLNMSSIZUIGQJ-UHFFFAOYSA-N
MW210.59 g/mol
LogP2.53
Rot. Bonds

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

5-diazo-1-(trifluoromethyl)cyclohexa-1,3-diene;hydrochloride (PubChem CID 141328973) has the molecular formula C7H6ClF3N2 and a molecular weight of 210.59 g/mol. Its IUPAC name is 5-diazo-1-(trifluoromethyl)cyclohexa-1,3-diene;hydrochloride.

Molecular Properties

Compound Name5-diazo-1-(trifluoromethyl)cyclohexa-1,3-diene;hydrochloride
PubChem CID141328973
Molecular FormulaC7H6ClF3N2
Molecular Weight210.59 g/mol
Exact Mass210.02
IUPAC Name5-diazo-1-(trifluoromethyl)cyclohexa-1,3-diene;hydrochloride
SMILESCl.[N-]=[N+]=C1C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C7H5F3N2.ClH/c8-7(9,10)5-2-1-3-6(4-5)12-11;/h1-3H,4H2;1H
InChIKeySKLNMSSIZUIGQJ-UHFFFAOYSA-N
XLogP2.53
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.59
LogP ≤ 52.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-diazo-1-(trifluoromethyl)cyclohexa-1,3-diene;hydrochloride?
The IUPAC name of 5-diazo-1-(trifluoromethyl)cyclohexa-1,3-diene;hydrochloride (CID 141328973) is 5-diazo-1-(trifluoromethyl)cyclohexa-1,3-diene;hydrochloride.
What is the SMILES notation for 5-diazo-1-(trifluoromethyl)cyclohexa-1,3-diene;hydrochloride?
The canonical SMILES for 5-diazo-1-(trifluoromethyl)cyclohexa-1,3-diene;hydrochloride is Cl.[N-]=[N+]=C1C=CC=C(C(F)(F)F)C1.
What is the InChIKey of 5-diazo-1-(trifluoromethyl)cyclohexa-1,3-diene;hydrochloride?
The InChIKey is SKLNMSSIZUIGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2.ClH/c8-7(9,10)5-2-1-3-6(4-5)12-11;/h1-3H,4H2;1H.
What are the key properties of 5-diazo-1-(trifluoromethyl)cyclohexa-1,3-diene;hydrochloride?
5-diazo-1-(trifluoromethyl)cyclohexa-1,3-diene;hydrochloride has a molecular weight of 210.59 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazo-1-(trifluoromethyl)cyclohexa-1,3-diene;hydrochloride is sourced from PubChem (CID 141328973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).