1-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate

C18H8F8N6O4 — CID 22342352

IUPAC1-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate
SMILESCCCC(OC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)OC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C18H8F8N6O4/c1-2-3-4(35-17(33)5-7(19)11(23)15(29-31-27)12(24)8(5)20)36-18(34)6-9(21)13(25)16(30-32-28)14(26)10(6)22/h4H,2-3H2,1H3
InChIKeyCGCLBRXZUOWPJM-UHFFFAOYSA-N
MW524.28 g/mol
LogP6.82
Rot. Bonds8

About 1-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate

1-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate (PubChem CID 22342352) has the molecular formula C18H8F8N6O4 and a molecular weight of 524.28 g/mol. Its IUPAC name is 1-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Name1-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate
PubChem CID22342352
Molecular FormulaC18H8F8N6O4
Molecular Weight524.28 g/mol
Exact Mass524.05
IUPAC Name1-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate
SMILESCCCC(OC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)OC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C18H8F8N6O4/c1-2-3-4(35-17(33)5-7(19)11(23)15(29-31-27)12(24)8(5)20)36-18(34)6-9(21)13(25)16(30-32-28)14(26)10(6)22/h4H,2-3H2,1H3
InChIKeyCGCLBRXZUOWPJM-UHFFFAOYSA-N
XLogP6.82
TPSA150.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.28
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The IUPAC name of 1-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate (CID 22342352) is 1-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for 1-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for 1-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate is CCCC(OC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)OC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F.
What is the InChIKey of 1-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The InChIKey is CGCLBRXZUOWPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F8N6O4/c1-2-3-4(35-17(33)5-7(19)11(23)15(29-31-27)12(24)8(5)20)36-18(34)6-9(21)13(25)16(30-32-28)14(26)10(6)22/h4H,2-3H2,1H3.
What are the key properties of 1-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate?
1-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate has a molecular weight of 524.28 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 22342352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).