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

C12H9FO4 — CID 175418181

IUPAC4-(2-fluoro-4-hydroxyphenyl)benzene-1,2,3-triol
SMILESOc1ccc(-c2ccc(O)c(O)c2O)c(F)c1
InChIInChI=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
InChIKeyCILUBUILTYHXMV-UHFFFAOYSA-N
MW236.20 g/mol
LogP2.32
Rot. Bonds1

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 Name4-(2-fluoro-4-hydroxyphenyl)benzene-1,2,3-triol
PubChem CID175418181
Molecular FormulaC12H9FO4
Molecular Weight236.20 g/mol
Exact Mass236.05
IUPAC Name4-(2-fluoro-4-hydroxyphenyl)benzene-1,2,3-triol
SMILESOc1ccc(-c2ccc(O)c(O)c2O)c(F)c1
InChIInChI=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
InChIKeyCILUBUILTYHXMV-UHFFFAOYSA-N
XLogP2.32
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).