4-(2-fluoro-4-hydroxyphenyl)benzene-1,2,3-triol

C₁₂H₉FO₄ — CID 175418181

About 4-(2-fluoro-4-hydroxyphenyl)benzene-1,2,3-triol

4-(2-fluoro-4-hydroxyphenyl)benzene-1,2,3-triol (PubChem CID 175418181) has the molecular formula C₁₂H₉FO₄ and a molecular weight of 236.20 g/mol. Its IUPAC name is 4-(2-fluoro-4-hydroxyphenyl)benzene-1,2,3-triol.

Molecular Properties

• Compound Name: 4-(2-fluoro-4-hydroxyphenyl)benzene-1,2,3-triol
• PubChem CID: 175418181
• Molecular Formula: C₁₂H₉FO₄
• Molecular Weight: 236.20 g/mol
• Exact Mass: 236.05
• IUPAC Name: 4-(2-fluoro-4-hydroxyphenyl)benzene-1,2,3-triol
• SMILES: Oc1ccc(-c2ccc(O)c(O)c2O)c(F)c1
• InChI: InChI=1S/C12H9FO4/c13-9-5-6(14)1-2-7(9)8-3-4-10(15)12(17)11(8)16/h1-5,14-17H
• InChIKey: CILUBUILTYHXMV-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	236.20
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-hydroxyphenyl)benzene-1,2,3-triol?

The IUPAC name of 4-(2-fluoro-4-hydroxyphenyl)benzene-1,2,3-triol (CID 175418181) is 4-(2-fluoro-4-hydroxyphenyl)benzene-1,2,3-triol.

What is the SMILES notation for 4-(2-fluoro-4-hydroxyphenyl)benzene-1,2,3-triol?

The canonical SMILES for 4-(2-fluoro-4-hydroxyphenyl)benzene-1,2,3-triol is Oc1ccc(-c2ccc(O)c(O)c2O)c(F)c1.

What is the InChIKey of 4-(2-fluoro-4-hydroxyphenyl)benzene-1,2,3-triol?

The InChIKey is CILUBUILTYHXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FO4/c13-9-5-6(14)1-2-7(9)8-3-4-10(15)12(17)11(8)16/h1-5,14-17H.

What are the key properties of 4-(2-fluoro-4-hydroxyphenyl)benzene-1,2,3-triol?

4-(2-fluoro-4-hydroxyphenyl)benzene-1,2,3-triol has a molecular weight of 236.20 g/mol, XLogP of 2.32, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-fluoro-4-hydroxyphenyl)benzene-1,2,3-triol is sourced from PubChem (CID 175418181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175418181 — identifiers, structure, computed properties (public domain)

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