1,3,5-trifluoro-5-nitrocyclohexa-1,3-diene

C6H4F3NO2 — CID 22100736

IUPAC1,3,5-trifluoro-5-nitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1(F)C=C(F)C=C(F)C1
InChIInChI=1S/C6H4F3NO2/c7-4-1-5(8)3-6(9,2-4)10(11)12/h1-2H,3H2
InChIKeyHPAVKBYRHWOUIR-UHFFFAOYSA-N
MW179.10 g/mol
LogP2.04
Rot. Bonds1

About 1,3,5-trifluoro-5-nitrocyclohexa-1,3-diene

1,3,5-trifluoro-5-nitrocyclohexa-1,3-diene (PubChem CID 22100736) has the molecular formula C6H4F3NO2 and a molecular weight of 179.10 g/mol. Its IUPAC name is 1,3,5-trifluoro-5-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name1,3,5-trifluoro-5-nitrocyclohexa-1,3-diene
PubChem CID22100736
Molecular FormulaC6H4F3NO2
Molecular Weight179.10 g/mol
Exact Mass179.02
IUPAC Name1,3,5-trifluoro-5-nitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1(F)C=C(F)C=C(F)C1
InChIInChI=1S/C6H4F3NO2/c7-4-1-5(8)3-6(9,2-4)10(11)12/h1-2H,3H2
InChIKeyHPAVKBYRHWOUIR-UHFFFAOYSA-N
XLogP2.04
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.10
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,3,5-trifluoro-5-nitrocyclohexa-1,3-diene?
The IUPAC name of 1,3,5-trifluoro-5-nitrocyclohexa-1,3-diene (CID 22100736) is 1,3,5-trifluoro-5-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 1,3,5-trifluoro-5-nitrocyclohexa-1,3-diene?
The canonical SMILES for 1,3,5-trifluoro-5-nitrocyclohexa-1,3-diene is O=[N+]([O-])C1(F)C=C(F)C=C(F)C1.
What is the InChIKey of 1,3,5-trifluoro-5-nitrocyclohexa-1,3-diene?
The InChIKey is HPAVKBYRHWOUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO2/c7-4-1-5(8)3-6(9,2-4)10(11)12/h1-2H,3H2.
What are the key properties of 1,3,5-trifluoro-5-nitrocyclohexa-1,3-diene?
1,3,5-trifluoro-5-nitrocyclohexa-1,3-diene has a molecular weight of 179.10 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trifluoro-5-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 22100736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).