(3-fluorophenyl) ethaneperoxoate

C8H7FO3 — CID 87551073

IUPAC(3-fluorophenyl) ethaneperoxoate
SMILESCC(=O)OOc1cccc(F)c1
InChIInChI=1S/C8H7FO3/c1-6(10)11-12-8-4-2-3-7(9)5-8/h2-5H,1H3
InChIKeyDIOOVZSTAYEJLQ-UHFFFAOYSA-N
MW170.14 g/mol
LogP1.68
Rot. Bonds2

About (3-fluorophenyl) ethaneperoxoate

(3-fluorophenyl) ethaneperoxoate (PubChem CID 87551073) has the molecular formula C8H7FO3 and a molecular weight of 170.14 g/mol. Its IUPAC name is (3-fluorophenyl) ethaneperoxoate.

Molecular Properties

Compound Name(3-fluorophenyl) ethaneperoxoate
PubChem CID87551073
Molecular FormulaC8H7FO3
Molecular Weight170.14 g/mol
Exact Mass170.04
IUPAC Name(3-fluorophenyl) ethaneperoxoate
SMILESCC(=O)OOc1cccc(F)c1
InChIInChI=1S/C8H7FO3/c1-6(10)11-12-8-4-2-3-7(9)5-8/h2-5H,1H3
InChIKeyDIOOVZSTAYEJLQ-UHFFFAOYSA-N
XLogP1.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.14
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) ethaneperoxoate?
The IUPAC name of (3-fluorophenyl) ethaneperoxoate (CID 87551073) is (3-fluorophenyl) ethaneperoxoate.
What is the SMILES notation for (3-fluorophenyl) ethaneperoxoate?
The canonical SMILES for (3-fluorophenyl) ethaneperoxoate is CC(=O)OOc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl) ethaneperoxoate?
The InChIKey is DIOOVZSTAYEJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO3/c1-6(10)11-12-8-4-2-3-7(9)5-8/h2-5H,1H3.
What are the key properties of (3-fluorophenyl) ethaneperoxoate?
(3-fluorophenyl) ethaneperoxoate has a molecular weight of 170.14 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) ethaneperoxoate is sourced from PubChem (CID 87551073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).