1-(2-azido-1-tert-butylperoxyethyl)-2,3,4,5,6-pentafluorobenzene

C12H12F5N3O2 — CID 154711996

IUPAC1-(2-azido-1-tert-butylperoxyethyl)-2,3,4,5,6-pentafluorobenzene
SMILESCC(C)(C)OOC(CN=[N+]=[N-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5N3O2/c1-12(2,3)22-21-5(4-19-20-18)6-7(13)9(15)11(17)10(16)8(6)14/h5H,4H2,1-3H3
InChIKeyWGJIQYQKWPOJHI-UHFFFAOYSA-N
MW325.24 g/mol
LogP4.48
Rot. Bonds5

About 1-(2-azido-1-tert-butylperoxyethyl)-2,3,4,5,6-pentafluorobenzene

1-(2-azido-1-tert-butylperoxyethyl)-2,3,4,5,6-pentafluorobenzene (PubChem CID 154711996) has the molecular formula C12H12F5N3O2 and a molecular weight of 325.24 g/mol. Its IUPAC name is 1-(2-azido-1-tert-butylperoxyethyl)-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-(2-azido-1-tert-butylperoxyethyl)-2,3,4,5,6-pentafluorobenzene
PubChem CID154711996
Molecular FormulaC12H12F5N3O2
Molecular Weight325.24 g/mol
Exact Mass325.08
IUPAC Name1-(2-azido-1-tert-butylperoxyethyl)-2,3,4,5,6-pentafluorobenzene
SMILESCC(C)(C)OOC(CN=[N+]=[N-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5N3O2/c1-12(2,3)22-21-5(4-19-20-18)6-7(13)9(15)11(17)10(16)8(6)14/h5H,4H2,1-3H3
InChIKeyWGJIQYQKWPOJHI-UHFFFAOYSA-N
XLogP4.48
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-azido-1-tert-butylperoxyethyl)-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-(2-azido-1-tert-butylperoxyethyl)-2,3,4,5,6-pentafluorobenzene (CID 154711996) is 1-(2-azido-1-tert-butylperoxyethyl)-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-(2-azido-1-tert-butylperoxyethyl)-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-(2-azido-1-tert-butylperoxyethyl)-2,3,4,5,6-pentafluorobenzene is CC(C)(C)OOC(CN=[N+]=[N-])c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(2-azido-1-tert-butylperoxyethyl)-2,3,4,5,6-pentafluorobenzene?
The InChIKey is WGJIQYQKWPOJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5N3O2/c1-12(2,3)22-21-5(4-19-20-18)6-7(13)9(15)11(17)10(16)8(6)14/h5H,4H2,1-3H3.
What are the key properties of 1-(2-azido-1-tert-butylperoxyethyl)-2,3,4,5,6-pentafluorobenzene?
1-(2-azido-1-tert-butylperoxyethyl)-2,3,4,5,6-pentafluorobenzene has a molecular weight of 325.24 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azido-1-tert-butylperoxyethyl)-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 154711996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).