(2,4-difluorophenyl) ethaneperoxoate

C8H6F2O3 — CID 87886342

IUPAC(2,4-difluorophenyl) ethaneperoxoate
SMILESCC(=O)OOc1ccc(F)cc1F
InChIInChI=1S/C8H6F2O3/c1-5(11)12-13-8-3-2-6(9)4-7(8)10/h2-4H,1H3
InChIKeyPFKYDPWVCKTGSM-UHFFFAOYSA-N
MW188.13 g/mol
LogP1.82
Rot. Bonds2

About (2,4-difluorophenyl) ethaneperoxoate

(2,4-difluorophenyl) ethaneperoxoate (PubChem CID 87886342) has the molecular formula C8H6F2O3 and a molecular weight of 188.13 g/mol. Its IUPAC name is (2,4-difluorophenyl) ethaneperoxoate.

Molecular Properties

Compound Name(2,4-difluorophenyl) ethaneperoxoate
PubChem CID87886342
Molecular FormulaC8H6F2O3
Molecular Weight188.13 g/mol
Exact Mass188.03
IUPAC Name(2,4-difluorophenyl) ethaneperoxoate
SMILESCC(=O)OOc1ccc(F)cc1F
InChIInChI=1S/C8H6F2O3/c1-5(11)12-13-8-3-2-6(9)4-7(8)10/h2-4H,1H3
InChIKeyPFKYDPWVCKTGSM-UHFFFAOYSA-N
XLogP1.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.13
LogP ≤ 51.82
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

(4-fluoro-2-propanoylphenyl) ethaneperoxoate
CID 175011166
(2,4-difluorophenyl) propanoate
CID 18525986
(2S)-2-(2,4-difluorophenoxy)propanoic acid
CID 7268787
methyl 2-(2,4-difluorophenoxy)acetate
CID 23434554
1-[4-(2,4-difluorophenoxy)-3-methylphenyl]ethanone
CID 155458337
[2-(aminomethyl)-4-fluorophenyl] acetate
CID 151844429
(2,5-dichlorophenyl) ethaneperoxoate
CID 87566974
(2,4-difluorophenyl) 3-(dimethylamino)-2-methylprop-2-enoate
CID 174520339
methyl 2-(2,4-difluorophenoxy)propanoate
CID 4507460
methyl (2R)-2-(2,4-difluorophenoxy)propanoate
CID 40645997
(2,4-difluorophenyl) prop-2-ynoate
CID 88851570
(2-chlorophenyl) ethaneperoxoate
CID 23043492

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl) ethaneperoxoate?
The IUPAC name of (2,4-difluorophenyl) ethaneperoxoate (CID 87886342) is (2,4-difluorophenyl) ethaneperoxoate.
What is the SMILES notation for (2,4-difluorophenyl) ethaneperoxoate?
The canonical SMILES for (2,4-difluorophenyl) ethaneperoxoate is CC(=O)OOc1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl) ethaneperoxoate?
The InChIKey is PFKYDPWVCKTGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2O3/c1-5(11)12-13-8-3-2-6(9)4-7(8)10/h2-4H,1H3.
What are the key properties of (2,4-difluorophenyl) ethaneperoxoate?
(2,4-difluorophenyl) ethaneperoxoate has a molecular weight of 188.13 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl) ethaneperoxoate is sourced from PubChem (CID 87886342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).