1,2,3,4,5-pentafluoro-6-(methylperoxymethyl)benzene

C8H5F5O2 — CID 58861663

IUPAC1,2,3,4,5-pentafluoro-6-(methylperoxymethyl)benzene
SMILESCOOCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H5F5O2/c1-14-15-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H2,1H3
InChIKeySJUXRWWAYXRPDK-UHFFFAOYSA-N
MW228.12 g/mol
LogP2.46
Rot. Bonds3

About 1,2,3,4,5-pentafluoro-6-(methylperoxymethyl)benzene

1,2,3,4,5-pentafluoro-6-(methylperoxymethyl)benzene (PubChem CID 58861663) has the molecular formula C8H5F5O2 and a molecular weight of 228.12 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-(methylperoxymethyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-(methylperoxymethyl)benzene
PubChem CID58861663
Molecular FormulaC8H5F5O2
Molecular Weight228.12 g/mol
Exact Mass228.02
IUPAC Name1,2,3,4,5-pentafluoro-6-(methylperoxymethyl)benzene
SMILESCOOCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H5F5O2/c1-14-15-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H2,1H3
InChIKeySJUXRWWAYXRPDK-UHFFFAOYSA-N
XLogP2.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 1,2,3,4,5-pentafluoro-6-(methylperoxymethyl)benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-(methylperoxymethyl)benzene (CID 58861663) is 1,2,3,4,5-pentafluoro-6-(methylperoxymethyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-(methylperoxymethyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-(methylperoxymethyl)benzene is COOCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-(methylperoxymethyl)benzene?
The InChIKey is SJUXRWWAYXRPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F5O2/c1-14-15-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H2,1H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-(methylperoxymethyl)benzene?
1,2,3,4,5-pentafluoro-6-(methylperoxymethyl)benzene has a molecular weight of 228.12 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-(methylperoxymethyl)benzene is sourced from PubChem (CID 58861663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).