3-fluoro-N,2,4-trihydroxybenzeneamine oxide

C6H6FNO4 — CID 163634855

IUPAC3-fluoro-N,2,4-trihydroxybenzeneamine oxide
SMILES[O-][NH+](O)c1ccc(O)c(F)c1O
InChIInChI=1S/C6H6FNO4/c7-5-4(9)2-1-3(6(5)10)8(11)12/h1-2,8-11H
InChIKeyHZFBDXURBWARFY-UHFFFAOYSA-N
MW175.12 g/mol
LogP-0.36
Rot. Bonds1

About 3-fluoro-N,2,4-trihydroxybenzeneamine oxide

3-fluoro-N,2,4-trihydroxybenzeneamine oxide (PubChem CID 163634855) has the molecular formula C6H6FNO4 and a molecular weight of 175.12 g/mol. Its IUPAC name is 3-fluoro-N,2,4-trihydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-fluoro-N,2,4-trihydroxybenzeneamine oxide
PubChem CID163634855
Molecular FormulaC6H6FNO4
Molecular Weight175.12 g/mol
Exact Mass175.03
IUPAC Name3-fluoro-N,2,4-trihydroxybenzeneamine oxide
SMILES[O-][NH+](O)c1ccc(O)c(F)c1O
InChIInChI=1S/C6H6FNO4/c7-5-4(9)2-1-3(6(5)10)8(11)12/h1-2,8-11H
InChIKeyHZFBDXURBWARFY-UHFFFAOYSA-N
XLogP-0.36
TPSA88.19 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.12
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-N,2,4-trihydroxybenzeneamine oxide?
The IUPAC name of 3-fluoro-N,2,4-trihydroxybenzeneamine oxide (CID 163634855) is 3-fluoro-N,2,4-trihydroxybenzeneamine oxide.
What is the SMILES notation for 3-fluoro-N,2,4-trihydroxybenzeneamine oxide?
The canonical SMILES for 3-fluoro-N,2,4-trihydroxybenzeneamine oxide is [O-][NH+](O)c1ccc(O)c(F)c1O.
What is the InChIKey of 3-fluoro-N,2,4-trihydroxybenzeneamine oxide?
The InChIKey is HZFBDXURBWARFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FNO4/c7-5-4(9)2-1-3(6(5)10)8(11)12/h1-2,8-11H.
What are the key properties of 3-fluoro-N,2,4-trihydroxybenzeneamine oxide?
3-fluoro-N,2,4-trihydroxybenzeneamine oxide has a molecular weight of 175.12 g/mol, XLogP of -0.36, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N,2,4-trihydroxybenzeneamine oxide is sourced from PubChem (CID 163634855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).