3-fluoro-6-nitro-1-(trifluoromethyl)cyclohexa-1,3-diene

C7H5F4NO2 — CID 163731499

IUPAC3-fluoro-6-nitro-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESO=[N+]([O-])C1CC=C(F)C=C1C(F)(F)F
InChIInChI=1S/C7H5F4NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1,3,6H,2H2
InChIKeyKZXXUAFJXHVZLI-UHFFFAOYSA-N
MW211.11 g/mol
LogP2.38
Rot. Bonds1

About 3-fluoro-6-nitro-1-(trifluoromethyl)cyclohexa-1,3-diene

3-fluoro-6-nitro-1-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 163731499) has the molecular formula C7H5F4NO2 and a molecular weight of 211.11 g/mol. Its IUPAC name is 3-fluoro-6-nitro-1-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-fluoro-6-nitro-1-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID163731499
Molecular FormulaC7H5F4NO2
Molecular Weight211.11 g/mol
Exact Mass211.03
IUPAC Name3-fluoro-6-nitro-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESO=[N+]([O-])C1CC=C(F)C=C1C(F)(F)F
InChIInChI=1S/C7H5F4NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1,3,6H,2H2
InChIKeyKZXXUAFJXHVZLI-UHFFFAOYSA-N
XLogP2.38
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.11
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3-fluoro-6-nitro-1-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 3-fluoro-6-nitro-1-(trifluoromethyl)cyclohexa-1,3-diene (CID 163731499) is 3-fluoro-6-nitro-1-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 3-fluoro-6-nitro-1-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 3-fluoro-6-nitro-1-(trifluoromethyl)cyclohexa-1,3-diene is O=[N+]([O-])C1CC=C(F)C=C1C(F)(F)F.
What is the InChIKey of 3-fluoro-6-nitro-1-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is KZXXUAFJXHVZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F4NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1,3,6H,2H2.
What are the key properties of 3-fluoro-6-nitro-1-(trifluoromethyl)cyclohexa-1,3-diene?
3-fluoro-6-nitro-1-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 211.11 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-nitro-1-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 163731499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).