4-amino-6-fluorobenzene-1,2,3-triol

C6H6FNO3 — CID 84650835

IUPAC4-amino-6-fluorobenzene-1,2,3-triol
SMILESNc1cc(F)c(O)c(O)c1O
InChIInChI=1S/C6H6FNO3/c7-2-1-3(8)5(10)6(11)4(2)9/h1,9-11H,8H2
InChIKeyIFXYLUANFVOOQO-UHFFFAOYSA-N
MW159.12 g/mol
LogP0.52
Rot. Bonds

About 4-amino-6-fluorobenzene-1,2,3-triol

4-amino-6-fluorobenzene-1,2,3-triol (PubChem CID 84650835) has the molecular formula C6H6FNO3 and a molecular weight of 159.12 g/mol. Its IUPAC name is 4-amino-6-fluorobenzene-1,2,3-triol.

Molecular Properties

Compound Name4-amino-6-fluorobenzene-1,2,3-triol
PubChem CID84650835
Molecular FormulaC6H6FNO3
Molecular Weight159.12 g/mol
Exact Mass159.03
IUPAC Name4-amino-6-fluorobenzene-1,2,3-triol
SMILESNc1cc(F)c(O)c(O)c1O
InChIInChI=1S/C6H6FNO3/c7-2-1-3(8)5(10)6(11)4(2)9/h1,9-11H,8H2
InChIKeyIFXYLUANFVOOQO-UHFFFAOYSA-N
XLogP0.52
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.12
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-fluorobenzene-1,2,3-triol?
The IUPAC name of 4-amino-6-fluorobenzene-1,2,3-triol (CID 84650835) is 4-amino-6-fluorobenzene-1,2,3-triol.
What is the SMILES notation for 4-amino-6-fluorobenzene-1,2,3-triol?
The canonical SMILES for 4-amino-6-fluorobenzene-1,2,3-triol is Nc1cc(F)c(O)c(O)c1O.
What is the InChIKey of 4-amino-6-fluorobenzene-1,2,3-triol?
The InChIKey is IFXYLUANFVOOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FNO3/c7-2-1-3(8)5(10)6(11)4(2)9/h1,9-11H,8H2.
What are the key properties of 4-amino-6-fluorobenzene-1,2,3-triol?
4-amino-6-fluorobenzene-1,2,3-triol has a molecular weight of 159.12 g/mol, XLogP of 0.52, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-fluorobenzene-1,2,3-triol is sourced from PubChem (CID 84650835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).