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

C8H7F3N2 — CID 170556194

IUPAC5-diazo-6-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene
SMILES[N-]=[N+]=C1C=CC=CC1CC(F)(F)F
InChIInChI=1S/C8H7F3N2/c9-8(10,11)5-6-3-1-2-4-7(6)13-12/h1-4,6H,5H2
InChIKeyKRZDVVVXIVWWBO-UHFFFAOYSA-N
MW188.15 g/mol
LogP2.35
Rot. Bonds1

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

5-diazo-6-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene (PubChem CID 170556194) has the molecular formula C8H7F3N2 and a molecular weight of 188.15 g/mol. Its IUPAC name is 5-diazo-6-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-diazo-6-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene
PubChem CID170556194
Molecular FormulaC8H7F3N2
Molecular Weight188.15 g/mol
Exact Mass188.06
IUPAC Name5-diazo-6-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene
SMILES[N-]=[N+]=C1C=CC=CC1CC(F)(F)F
InChIInChI=1S/C8H7F3N2/c9-8(10,11)5-6-3-1-2-4-7(6)13-12/h1-4,6H,5H2
InChIKeyKRZDVVVXIVWWBO-UHFFFAOYSA-N
XLogP2.35
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.15
LogP ≤ 52.35
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-6-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-diazo-6-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene (CID 170556194) is 5-diazo-6-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-diazo-6-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-diazo-6-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene is [N-]=[N+]=C1C=CC=CC1CC(F)(F)F.
What is the InChIKey of 5-diazo-6-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene?
The InChIKey is KRZDVVVXIVWWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2/c9-8(10,11)5-6-3-1-2-4-7(6)13-12/h1-4,6H,5H2.
What are the key properties of 5-diazo-6-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene?
5-diazo-6-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene has a molecular weight of 188.15 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazo-6-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 170556194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).