1,2,3,4,5-pentafluoro-6-[(2,3,4,6-tetrafluorophenyl)methylperoxy]benzene

C13H3F9O2 — CID 175411259

IUPAC1,2,3,4,5-pentafluoro-6-[(2,3,4,6-tetrafluorophenyl)methylperoxy]benzene
SMILESFc1cc(F)c(COOc2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C13H3F9O2/c14-4-1-5(15)7(17)6(16)3(4)2-23-24-13-11(21)9(19)8(18)10(20)12(13)22/h1H,2H2
InChIKeyNPEJANBOIKFABR-UHFFFAOYSA-N
MW362.15 g/mol
LogP4.45
Rot. Bonds4

About 1,2,3,4,5-pentafluoro-6-[(2,3,4,6-tetrafluorophenyl)methylperoxy]benzene

1,2,3,4,5-pentafluoro-6-[(2,3,4,6-tetrafluorophenyl)methylperoxy]benzene (PubChem CID 175411259) has the molecular formula C13H3F9O2 and a molecular weight of 362.15 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[(2,3,4,6-tetrafluorophenyl)methylperoxy]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[(2,3,4,6-tetrafluorophenyl)methylperoxy]benzene
PubChem CID175411259
Molecular FormulaC13H3F9O2
Molecular Weight362.15 g/mol
Exact Mass362.00
IUPAC Name1,2,3,4,5-pentafluoro-6-[(2,3,4,6-tetrafluorophenyl)methylperoxy]benzene
SMILESFc1cc(F)c(COOc2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C13H3F9O2/c14-4-1-5(15)7(17)6(16)3(4)2-23-24-13-11(21)9(19)8(18)10(20)12(13)22/h1H,2H2
InChIKeyNPEJANBOIKFABR-UHFFFAOYSA-N
XLogP4.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 54.45
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-[(2,3,4,6-tetrafluorophenyl)methylperoxy]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[(2,3,4,6-tetrafluorophenyl)methylperoxy]benzene (CID 175411259) is 1,2,3,4,5-pentafluoro-6-[(2,3,4,6-tetrafluorophenyl)methylperoxy]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[(2,3,4,6-tetrafluorophenyl)methylperoxy]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[(2,3,4,6-tetrafluorophenyl)methylperoxy]benzene is Fc1cc(F)c(COOc2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[(2,3,4,6-tetrafluorophenyl)methylperoxy]benzene?
The InChIKey is NPEJANBOIKFABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3F9O2/c14-4-1-5(15)7(17)6(16)3(4)2-23-24-13-11(21)9(19)8(18)10(20)12(13)22/h1H,2H2.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[(2,3,4,6-tetrafluorophenyl)methylperoxy]benzene?
1,2,3,4,5-pentafluoro-6-[(2,3,4,6-tetrafluorophenyl)methylperoxy]benzene has a molecular weight of 362.15 g/mol, XLogP of 4.45, 4 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-[(2,3,4,6-tetrafluorophenyl)methylperoxy]benzene is sourced from PubChem (CID 175411259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).