2,5,6-trifluoro-5-nitrocyclohexa-1,3-dien-1-ol

C6H4F3NO3 — CID 175581784

IUPAC2,5,6-trifluoro-5-nitrocyclohexa-1,3-dien-1-ol
SMILESO=[N+]([O-])C1(F)C=CC(F)=C(O)C1F
InChIInChI=1S/C6H4F3NO3/c7-3-1-2-6(9,10(12)13)5(8)4(3)11/h1-2,5,11H
InChIKeyRSAOJXBGJDXUOM-UHFFFAOYSA-N
MW195.10 g/mol
LogP1.58
Rot. Bonds1

About 2,5,6-trifluoro-5-nitrocyclohexa-1,3-dien-1-ol

2,5,6-trifluoro-5-nitrocyclohexa-1,3-dien-1-ol (PubChem CID 175581784) has the molecular formula C6H4F3NO3 and a molecular weight of 195.10 g/mol. Its IUPAC name is 2,5,6-trifluoro-5-nitrocyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name2,5,6-trifluoro-5-nitrocyclohexa-1,3-dien-1-ol
PubChem CID175581784
Molecular FormulaC6H4F3NO3
Molecular Weight195.10 g/mol
Exact Mass195.01
IUPAC Name2,5,6-trifluoro-5-nitrocyclohexa-1,3-dien-1-ol
SMILESO=[N+]([O-])C1(F)C=CC(F)=C(O)C1F
InChIInChI=1S/C6H4F3NO3/c7-3-1-2-6(9,10(12)13)5(8)4(3)11/h1-2,5,11H
InChIKeyRSAOJXBGJDXUOM-UHFFFAOYSA-N
XLogP1.58
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.10
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,5,6-trifluoro-5-nitrocyclohexa-1,3-dien-1-ol?
The IUPAC name of 2,5,6-trifluoro-5-nitrocyclohexa-1,3-dien-1-ol (CID 175581784) is 2,5,6-trifluoro-5-nitrocyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 2,5,6-trifluoro-5-nitrocyclohexa-1,3-dien-1-ol?
The canonical SMILES for 2,5,6-trifluoro-5-nitrocyclohexa-1,3-dien-1-ol is O=[N+]([O-])C1(F)C=CC(F)=C(O)C1F.
What is the InChIKey of 2,5,6-trifluoro-5-nitrocyclohexa-1,3-dien-1-ol?
The InChIKey is RSAOJXBGJDXUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO3/c7-3-1-2-6(9,10(12)13)5(8)4(3)11/h1-2,5,11H.
What are the key properties of 2,5,6-trifluoro-5-nitrocyclohexa-1,3-dien-1-ol?
2,5,6-trifluoro-5-nitrocyclohexa-1,3-dien-1-ol has a molecular weight of 195.10 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trifluoro-5-nitrocyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 175581784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).