[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] ethaneperoxoate

C20H13BrF4N2O6 — CID 175417804

IUPAC[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] ethaneperoxoate
SMILESCC(=O)OOc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C20H13BrF4N2O6/c1-10(28)32-33-15-6-4-3-5-14(15)31-16-8-13(12(22)7-11(16)21)27-18(29)9-17(20(23,24)25)26(2)19(27)30/h3-9H,1-2H3
InChIKeyMOHCIIHFEPBQSR-UHFFFAOYSA-N
MW533.23 g/mol
LogP4.11
Rot. Bonds5

About [2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] ethaneperoxoate

[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] ethaneperoxoate (PubChem CID 175417804) has the molecular formula C20H13BrF4N2O6 and a molecular weight of 533.23 g/mol. Its IUPAC name is [2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] ethaneperoxoate.

Molecular Properties

Compound Name[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] ethaneperoxoate
PubChem CID175417804
Molecular FormulaC20H13BrF4N2O6
Molecular Weight533.23 g/mol
Exact Mass531.99
IUPAC Name[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] ethaneperoxoate
SMILESCC(=O)OOc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C20H13BrF4N2O6/c1-10(28)32-33-15-6-4-3-5-14(15)31-16-8-13(12(22)7-11(16)21)27-18(29)9-17(20(23,24)25)26(2)19(27)30/h3-9H,1-2H3
InChIKeyMOHCIIHFEPBQSR-UHFFFAOYSA-N
XLogP4.11
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.23
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] ethaneperoxoate?
The IUPAC name of [2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] ethaneperoxoate (CID 175417804) is [2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] ethaneperoxoate.
What is the SMILES notation for [2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] ethaneperoxoate?
The canonical SMILES for [2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] ethaneperoxoate is CC(=O)OOc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br.
What is the InChIKey of [2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] ethaneperoxoate?
The InChIKey is MOHCIIHFEPBQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF4N2O6/c1-10(28)32-33-15-6-4-3-5-14(15)31-16-8-13(12(22)7-11(16)21)27-18(29)9-17(20(23,24)25)26(2)19(27)30/h3-9H,1-2H3.
What are the key properties of [2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] ethaneperoxoate?
[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] ethaneperoxoate has a molecular weight of 533.23 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] ethaneperoxoate is sourced from PubChem (CID 175417804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).