(3-fluorophenyl) butaneperoxoate

C10H11FO3 — CID 54316937

IUPAC(3-fluorophenyl) butaneperoxoate
SMILESCCCC(=O)OOc1cccc(F)c1
InChIInChI=1S/C10H11FO3/c1-2-4-10(12)14-13-9-6-3-5-8(11)7-9/h3,5-7H,2,4H2,1H3
InChIKeySOWKWTSOJTVFAB-UHFFFAOYSA-N
MW198.19 g/mol
LogP2.46
Rot. Bonds4

About (3-fluorophenyl) butaneperoxoate

(3-fluorophenyl) butaneperoxoate (PubChem CID 54316937) has the molecular formula C10H11FO3 and a molecular weight of 198.19 g/mol. Its IUPAC name is (3-fluorophenyl) butaneperoxoate.

Molecular Properties

Compound Name(3-fluorophenyl) butaneperoxoate
PubChem CID54316937
Molecular FormulaC10H11FO3
Molecular Weight198.19 g/mol
Exact Mass198.07
IUPAC Name(3-fluorophenyl) butaneperoxoate
SMILESCCCC(=O)OOc1cccc(F)c1
InChIInChI=1S/C10H11FO3/c1-2-4-10(12)14-13-9-6-3-5-8(11)7-9/h3,5-7H,2,4H2,1H3
InChIKeySOWKWTSOJTVFAB-UHFFFAOYSA-N
XLogP2.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 52.46
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) butaneperoxoate?
The IUPAC name of (3-fluorophenyl) butaneperoxoate (CID 54316937) is (3-fluorophenyl) butaneperoxoate.
What is the SMILES notation for (3-fluorophenyl) butaneperoxoate?
The canonical SMILES for (3-fluorophenyl) butaneperoxoate is CCCC(=O)OOc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl) butaneperoxoate?
The InChIKey is SOWKWTSOJTVFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO3/c1-2-4-10(12)14-13-9-6-3-5-8(11)7-9/h3,5-7H,2,4H2,1H3.
What are the key properties of (3-fluorophenyl) butaneperoxoate?
(3-fluorophenyl) butaneperoxoate has a molecular weight of 198.19 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) butaneperoxoate is sourced from PubChem (CID 54316937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).