2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate

C16H4F8N6O4 — CID 23362690

IUPAC2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)OCCOC(=O)c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)c(F)c1F
InChIInChI=1S/C16H4F8N6O4/c17-5-3(6(18)10(22)13(9(5)21)27-29-25)15(31)33-1-2-34-16(32)4-7(19)11(23)14(28-30-26)12(24)8(4)20/h1-2H2
InChIKeyLMEHSTPTYNAMPG-UHFFFAOYSA-N
MW496.23 g/mol
LogP5.70
Rot. Bonds7

About 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate

2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate (PubChem CID 23362690) has the molecular formula C16H4F8N6O4 and a molecular weight of 496.23 g/mol. Its IUPAC name is 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Name2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate
PubChem CID23362690
Molecular FormulaC16H4F8N6O4
Molecular Weight496.23 g/mol
Exact Mass496.02
IUPAC Name2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)OCCOC(=O)c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)c(F)c1F
InChIInChI=1S/C16H4F8N6O4/c17-5-3(6(18)10(22)13(9(5)21)27-29-25)15(31)33-1-2-34-16(32)4-7(19)11(23)14(28-30-26)12(24)8(4)20/h1-2H2
InChIKeyLMEHSTPTYNAMPG-UHFFFAOYSA-N
XLogP5.70
TPSA150.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.23
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The IUPAC name of 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate (CID 23362690) is 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate is [N-]=[N+]=Nc1c(F)c(F)c(C(=O)OCCOC(=O)c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)c(F)c1F.
What is the InChIKey of 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The InChIKey is LMEHSTPTYNAMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4F8N6O4/c17-5-3(6(18)10(22)13(9(5)21)27-29-25)15(31)33-1-2-34-16(32)4-7(19)11(23)14(28-30-26)12(24)8(4)20/h1-2H2.
What are the key properties of 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate has a molecular weight of 496.23 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 23362690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).