1,5,6-trifluoro-2,4,6-trinitrocyclohexa-1,3-diene

C6H2F3N3O6 — CID 88623210

IUPAC1,5,6-trifluoro-2,4,6-trinitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CC([N+](=O)[O-])=C(F)C(F)([N+](=O)[O-])C1F
InChIInChI=1S/C6H2F3N3O6/c7-4-2(10(13)14)1-3(11(15)16)5(8)6(4,9)12(17)18/h1,4H
InChIKeyTWANVTNZSTXSNW-UHFFFAOYSA-N
MW269.09 g/mol
LogP0.90
Rot. Bonds3

About 1,5,6-trifluoro-2,4,6-trinitrocyclohexa-1,3-diene

1,5,6-trifluoro-2,4,6-trinitrocyclohexa-1,3-diene (PubChem CID 88623210) has the molecular formula C6H2F3N3O6 and a molecular weight of 269.09 g/mol. Its IUPAC name is 1,5,6-trifluoro-2,4,6-trinitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5,6-trifluoro-2,4,6-trinitrocyclohexa-1,3-diene
PubChem CID88623210
Molecular FormulaC6H2F3N3O6
Molecular Weight269.09 g/mol
Exact Mass268.99
IUPAC Name1,5,6-trifluoro-2,4,6-trinitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CC([N+](=O)[O-])=C(F)C(F)([N+](=O)[O-])C1F
InChIInChI=1S/C6H2F3N3O6/c7-4-2(10(13)14)1-3(11(15)16)5(8)6(4,9)12(17)18/h1,4H
InChIKeyTWANVTNZSTXSNW-UHFFFAOYSA-N
XLogP0.90
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.09
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,5,6-trifluoro-2,4,6-trinitrocyclohexa-1,3-diene?
The IUPAC name of 1,5,6-trifluoro-2,4,6-trinitrocyclohexa-1,3-diene (CID 88623210) is 1,5,6-trifluoro-2,4,6-trinitrocyclohexa-1,3-diene.
What is the SMILES notation for 1,5,6-trifluoro-2,4,6-trinitrocyclohexa-1,3-diene?
The canonical SMILES for 1,5,6-trifluoro-2,4,6-trinitrocyclohexa-1,3-diene is O=[N+]([O-])C1=CC([N+](=O)[O-])=C(F)C(F)([N+](=O)[O-])C1F.
What is the InChIKey of 1,5,6-trifluoro-2,4,6-trinitrocyclohexa-1,3-diene?
The InChIKey is TWANVTNZSTXSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F3N3O6/c7-4-2(10(13)14)1-3(11(15)16)5(8)6(4,9)12(17)18/h1,4H.
What are the key properties of 1,5,6-trifluoro-2,4,6-trinitrocyclohexa-1,3-diene?
1,5,6-trifluoro-2,4,6-trinitrocyclohexa-1,3-diene has a molecular weight of 269.09 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6-trifluoro-2,4,6-trinitrocyclohexa-1,3-diene is sourced from PubChem (CID 88623210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).