(2-chloro-4-fluorophenyl) propaneperoxoate

C9H8ClFO3 — CID 174423371

IUPAC(2-chloro-4-fluorophenyl) propaneperoxoate
SMILESCCC(=O)OOc1ccc(F)cc1Cl
InChIInChI=1S/C9H8ClFO3/c1-2-9(12)14-13-8-4-3-6(11)5-7(8)10/h3-5H,2H2,1H3
InChIKeyYIIQWFOROKQENV-UHFFFAOYSA-N
MW218.61 g/mol
LogP2.73
Rot. Bonds3

About (2-chloro-4-fluorophenyl) propaneperoxoate

(2-chloro-4-fluorophenyl) propaneperoxoate (PubChem CID 174423371) has the molecular formula C9H8ClFO3 and a molecular weight of 218.61 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl) propaneperoxoate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl) propaneperoxoate
PubChem CID174423371
Molecular FormulaC9H8ClFO3
Molecular Weight218.61 g/mol
Exact Mass218.01
IUPAC Name(2-chloro-4-fluorophenyl) propaneperoxoate
SMILESCCC(=O)OOc1ccc(F)cc1Cl
InChIInChI=1S/C9H8ClFO3/c1-2-9(12)14-13-8-4-3-6(11)5-7(8)10/h3-5H,2H2,1H3
InChIKeyYIIQWFOROKQENV-UHFFFAOYSA-N
XLogP2.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.61
LogP ≤ 52.73
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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Related Compounds

(2-chloro-4-fluorophenyl) butanoate
CID 151885359
(3-fluorophenyl) propaneperoxoate
CID 174455690
1-[2-(2-chloro-4-fluorophenoxy)phenyl]propan-1-one
CID 112677592
(2,4-difluorophenyl) propanoate
CID 18525986
N-[2-(2-chloro-4-fluorophenoxy)ethyl]propanamide
CID 113102910
2-(2-chloro-4-fluorophenoxy)-2-methylbutanoic acid
CID 114993360
1-(2-chloro-4-fluorophenyl)propan-1-one
CID 19009630
2-(2-chloro-4-fluorophenoxy)-1-(4-ethoxyphenyl)ethanone
CID 60624554
(4-fluoro-2-propanoylphenyl) ethaneperoxoate
CID 175011166
2-(2-chloro-4-fluorophenoxy)-N-propylacetamide
CID 60624592
3-(2-chloro-4-fluorophenoxy)propanoic acid
CID 16778332
(2,4-dichlorophenyl) 2-(2,4-dichlorophenoxy)ethaneperoxoate
CID 57171249

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl) propaneperoxoate?
The IUPAC name of (2-chloro-4-fluorophenyl) propaneperoxoate (CID 174423371) is (2-chloro-4-fluorophenyl) propaneperoxoate.
What is the SMILES notation for (2-chloro-4-fluorophenyl) propaneperoxoate?
The canonical SMILES for (2-chloro-4-fluorophenyl) propaneperoxoate is CCC(=O)OOc1ccc(F)cc1Cl.
What is the InChIKey of (2-chloro-4-fluorophenyl) propaneperoxoate?
The InChIKey is YIIQWFOROKQENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO3/c1-2-9(12)14-13-8-4-3-6(11)5-7(8)10/h3-5H,2H2,1H3.
What are the key properties of (2-chloro-4-fluorophenyl) propaneperoxoate?
(2-chloro-4-fluorophenyl) propaneperoxoate has a molecular weight of 218.61 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl) propaneperoxoate is sourced from PubChem (CID 174423371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).