4-[2-(4-fluorophenyl)ethyl]benzene-1,2,3-triol

C14H13FO3 — CID 46195675

IUPAC4-[2-(4-fluorophenyl)ethyl]benzene-1,2,3-triol
SMILESOc1ccc(CCc2ccc(F)cc2)c(O)c1O
InChIInChI=1S/C14H13FO3/c15-11-6-2-9(3-7-11)1-4-10-5-8-12(16)14(18)13(10)17/h2-3,5-8,16-18H,1,4H2
InChIKeyVBGJSVZUKFPNNE-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.73
Rot. Bonds3

About 4-[2-(4-fluorophenyl)ethyl]benzene-1,2,3-triol

4-[2-(4-fluorophenyl)ethyl]benzene-1,2,3-triol (PubChem CID 46195675) has the molecular formula C14H13FO3 and a molecular weight of 248.25 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethyl]benzene-1,2,3-triol
PubChem CID46195675
Molecular FormulaC14H13FO3
Molecular Weight248.25 g/mol
Exact Mass248.08
IUPAC Name4-[2-(4-fluorophenyl)ethyl]benzene-1,2,3-triol
SMILESOc1ccc(CCc2ccc(F)cc2)c(O)c1O
InChIInChI=1S/C14H13FO3/c15-11-6-2-9(3-7-11)1-4-10-5-8-12(16)14(18)13(10)17/h2-3,5-8,16-18H,1,4H2
InChIKeyVBGJSVZUKFPNNE-UHFFFAOYSA-N
XLogP2.73
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(4-fluorophenyl)ethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[2-(4-fluorophenyl)ethyl]benzene-1,2,3-triol (CID 46195675) is 4-[2-(4-fluorophenyl)ethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethyl]benzene-1,2,3-triol is Oc1ccc(CCc2ccc(F)cc2)c(O)c1O.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethyl]benzene-1,2,3-triol?
The InChIKey is VBGJSVZUKFPNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FO3/c15-11-6-2-9(3-7-11)1-4-10-5-8-12(16)14(18)13(10)17/h2-3,5-8,16-18H,1,4H2.
What are the key properties of 4-[2-(4-fluorophenyl)ethyl]benzene-1,2,3-triol?
4-[2-(4-fluorophenyl)ethyl]benzene-1,2,3-triol has a molecular weight of 248.25 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethyl]benzene-1,2,3-triol is sourced from PubChem (CID 46195675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).