[2-bromo-3-(4-fluorobenzoyl)phenyl] ethaneperoxoate

C15H10BrFO4 — CID 156598473

IUPAC[2-bromo-3-(4-fluorobenzoyl)phenyl] ethaneperoxoate
SMILESCC(=O)OOc1cccc(C(=O)c2ccc(F)cc2)c1Br
InChIInChI=1S/C15H10BrFO4/c1-9(18)20-21-13-4-2-3-12(14(13)16)15(19)10-5-7-11(17)8-6-10/h2-8H,1H3
InChIKeyRINQCQBAGZFOOW-UHFFFAOYSA-N
MW353.14 g/mol
LogP3.68
Rot. Bonds4

About [2-bromo-3-(4-fluorobenzoyl)phenyl] ethaneperoxoate

[2-bromo-3-(4-fluorobenzoyl)phenyl] ethaneperoxoate (PubChem CID 156598473) has the molecular formula C15H10BrFO4 and a molecular weight of 353.14 g/mol. Its IUPAC name is [2-bromo-3-(4-fluorobenzoyl)phenyl] ethaneperoxoate.

Molecular Properties

Compound Name[2-bromo-3-(4-fluorobenzoyl)phenyl] ethaneperoxoate
PubChem CID156598473
Molecular FormulaC15H10BrFO4
Molecular Weight353.14 g/mol
Exact Mass351.97
IUPAC Name[2-bromo-3-(4-fluorobenzoyl)phenyl] ethaneperoxoate
SMILESCC(=O)OOc1cccc(C(=O)c2ccc(F)cc2)c1Br
InChIInChI=1S/C15H10BrFO4/c1-9(18)20-21-13-4-2-3-12(14(13)16)15(19)10-5-7-11(17)8-6-10/h2-8H,1H3
InChIKeyRINQCQBAGZFOOW-UHFFFAOYSA-N
XLogP3.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.14
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2,3-dimethoxyphenyl)-(4-fluorophenyl)methanone
CID 105078663
(2,3-dimethylphenyl)-(4-fluorophenyl)methanone
CID 43159951
(2-bromo-4,5-dimethoxyphenyl)-(4-fluorophenyl)methanone
CID 43161123
(2,4-difluorophenyl) ethaneperoxoate
CID 87886342
[2-bromo-3-(trifluoromethoxy)phenyl]-pyridin-4-ylmethanone
CID 134627398
(3-chloro-2-fluorophenyl)-(4-fluorophenyl)methanone
CID 64714669
[2-(4-fluorobenzoyl)phenyl]azanium
CID 101152012
2-(4-fluorobenzoyl)benzoate
CID 5082940
[3-bromo-2-tert-butyl-4-(4-fluorobenzoyl)phenyl]carbamic acid
CID 139484622
(2-bromo-6-fluorophenyl)-(4-fluorophenyl)methanone
CID 114558647
(2,3-dichlorophenyl) ethaneperoxoate
CID 87265241
N-[4-(2-bromo-3-methylbenzoyl)phenyl]acetamide
CID 107981614

Frequently Asked Questions

What is the IUPAC name of [2-bromo-3-(4-fluorobenzoyl)phenyl] ethaneperoxoate?
The IUPAC name of [2-bromo-3-(4-fluorobenzoyl)phenyl] ethaneperoxoate (CID 156598473) is [2-bromo-3-(4-fluorobenzoyl)phenyl] ethaneperoxoate.
What is the SMILES notation for [2-bromo-3-(4-fluorobenzoyl)phenyl] ethaneperoxoate?
The canonical SMILES for [2-bromo-3-(4-fluorobenzoyl)phenyl] ethaneperoxoate is CC(=O)OOc1cccc(C(=O)c2ccc(F)cc2)c1Br.
What is the InChIKey of [2-bromo-3-(4-fluorobenzoyl)phenyl] ethaneperoxoate?
The InChIKey is RINQCQBAGZFOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFO4/c1-9(18)20-21-13-4-2-3-12(14(13)16)15(19)10-5-7-11(17)8-6-10/h2-8H,1H3.
What are the key properties of [2-bromo-3-(4-fluorobenzoyl)phenyl] ethaneperoxoate?
[2-bromo-3-(4-fluorobenzoyl)phenyl] ethaneperoxoate has a molecular weight of 353.14 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-3-(4-fluorobenzoyl)phenyl] ethaneperoxoate is sourced from PubChem (CID 156598473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).