4,5,6-trifluoro-1,5-dinitrocyclohexa-1,3-diene

C6H3F3N2O4 — CID 172555987

IUPAC4,5,6-trifluoro-1,5-dinitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CC=C(F)C(F)([N+](=O)[O-])C1F
InChIInChI=1S/C6H3F3N2O4/c7-4-2-1-3(10(12)13)5(8)6(4,9)11(14)15/h1-2,5H
InChIKeyPQZOJJKWHRWMBD-UHFFFAOYSA-N
MW224.09 g/mol
LogP1.29
Rot. Bonds2

About 4,5,6-trifluoro-1,5-dinitrocyclohexa-1,3-diene

4,5,6-trifluoro-1,5-dinitrocyclohexa-1,3-diene (PubChem CID 172555987) has the molecular formula C6H3F3N2O4 and a molecular weight of 224.09 g/mol. Its IUPAC name is 4,5,6-trifluoro-1,5-dinitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name4,5,6-trifluoro-1,5-dinitrocyclohexa-1,3-diene
PubChem CID172555987
Molecular FormulaC6H3F3N2O4
Molecular Weight224.09 g/mol
Exact Mass224.00
IUPAC Name4,5,6-trifluoro-1,5-dinitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CC=C(F)C(F)([N+](=O)[O-])C1F
InChIInChI=1S/C6H3F3N2O4/c7-4-2-1-3(10(12)13)5(8)6(4,9)11(14)15/h1-2,5H
InChIKeyPQZOJJKWHRWMBD-UHFFFAOYSA-N
XLogP1.29
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.09
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4,5,6-trifluoro-1,5-dinitrocyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trifluoro-1,5-dinitrocyclohexa-1,3-diene?
The IUPAC name of 4,5,6-trifluoro-1,5-dinitrocyclohexa-1,3-diene (CID 172555987) is 4,5,6-trifluoro-1,5-dinitrocyclohexa-1,3-diene.
What is the SMILES notation for 4,5,6-trifluoro-1,5-dinitrocyclohexa-1,3-diene?
The canonical SMILES for 4,5,6-trifluoro-1,5-dinitrocyclohexa-1,3-diene is O=[N+]([O-])C1=CC=C(F)C(F)([N+](=O)[O-])C1F.
What is the InChIKey of 4,5,6-trifluoro-1,5-dinitrocyclohexa-1,3-diene?
The InChIKey is PQZOJJKWHRWMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N2O4/c7-4-2-1-3(10(12)13)5(8)6(4,9)11(14)15/h1-2,5H.
What are the key properties of 4,5,6-trifluoro-1,5-dinitrocyclohexa-1,3-diene?
4,5,6-trifluoro-1,5-dinitrocyclohexa-1,3-diene has a molecular weight of 224.09 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trifluoro-1,5-dinitrocyclohexa-1,3-diene is sourced from PubChem (CID 172555987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).