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

C7H4BrF3N2 — CID 150180580

IUPAC6-bromo-5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILES[N-]=[N+]=C1C=CC(C(F)(F)F)=CC1Br
InChIInChI=1S/C7H4BrF3N2/c8-5-3-4(7(9,10)11)1-2-6(5)13-12/h1-3,5H
InChIKeyFLIMAZAHZWKFBC-UHFFFAOYSA-N
MW253.02 g/mol
LogP2.48
Rot. Bonds

About 6-bromo-5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene

6-bromo-5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 150180580) has the molecular formula C7H4BrF3N2 and a molecular weight of 253.02 g/mol. Its IUPAC name is 6-bromo-5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name6-bromo-5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID150180580
Molecular FormulaC7H4BrF3N2
Molecular Weight253.02 g/mol
Exact Mass251.95
IUPAC Name6-bromo-5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene
SMILES[N-]=[N+]=C1C=CC(C(F)(F)F)=CC1Br
InChIInChI=1S/C7H4BrF3N2/c8-5-3-4(7(9,10)11)1-2-6(5)13-12/h1-3,5H
InChIKeyFLIMAZAHZWKFBC-UHFFFAOYSA-N
XLogP2.48
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.02
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 6-bromo-5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 6-bromo-5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene (CID 150180580) is 6-bromo-5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 6-bromo-5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 6-bromo-5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene is [N-]=[N+]=C1C=CC(C(F)(F)F)=CC1Br.
What is the InChIKey of 6-bromo-5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is FLIMAZAHZWKFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3N2/c8-5-3-4(7(9,10)11)1-2-6(5)13-12/h1-3,5H.
What are the key properties of 6-bromo-5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene?
6-bromo-5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 253.02 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-diazo-2-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 150180580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).