[3-fluoro-5-(hydroxymethyl)phenyl] acetate

C9H9FO3 — CID 118269493

IUPAC[3-fluoro-5-(hydroxymethyl)phenyl] acetate
SMILESCC(=O)Oc1cc(F)cc(CO)c1
InChIInChI=1S/C9H9FO3/c1-6(12)13-9-3-7(5-11)2-8(10)4-9/h2-4,11H,5H2,1H3
InChIKeyGOHQAWPBNZJBIU-UHFFFAOYSA-N
MW184.17 g/mol
LogP1.24
Rot. Bonds2

About [3-fluoro-5-(hydroxymethyl)phenyl] acetate

[3-fluoro-5-(hydroxymethyl)phenyl] acetate (PubChem CID 118269493) has the molecular formula C9H9FO3 and a molecular weight of 184.17 g/mol. Its IUPAC name is [3-fluoro-5-(hydroxymethyl)phenyl] acetate.

Molecular Properties

Compound Name[3-fluoro-5-(hydroxymethyl)phenyl] acetate
PubChem CID118269493
Molecular FormulaC9H9FO3
Molecular Weight184.17 g/mol
Exact Mass184.05
IUPAC Name[3-fluoro-5-(hydroxymethyl)phenyl] acetate
SMILESCC(=O)Oc1cc(F)cc(CO)c1
InChIInChI=1S/C9H9FO3/c1-6(12)13-9-3-7(5-11)2-8(10)4-9/h2-4,11H,5H2,1H3
InChIKeyGOHQAWPBNZJBIU-UHFFFAOYSA-N
XLogP1.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-(hydroxymethyl)phenyl] acetate?
The IUPAC name of [3-fluoro-5-(hydroxymethyl)phenyl] acetate (CID 118269493) is [3-fluoro-5-(hydroxymethyl)phenyl] acetate.
What is the SMILES notation for [3-fluoro-5-(hydroxymethyl)phenyl] acetate?
The canonical SMILES for [3-fluoro-5-(hydroxymethyl)phenyl] acetate is CC(=O)Oc1cc(F)cc(CO)c1.
What is the InChIKey of [3-fluoro-5-(hydroxymethyl)phenyl] acetate?
The InChIKey is GOHQAWPBNZJBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO3/c1-6(12)13-9-3-7(5-11)2-8(10)4-9/h2-4,11H,5H2,1H3.
What are the key properties of [3-fluoro-5-(hydroxymethyl)phenyl] acetate?
[3-fluoro-5-(hydroxymethyl)phenyl] acetate has a molecular weight of 184.17 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-(hydroxymethyl)phenyl] acetate is sourced from PubChem (CID 118269493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).