[4-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxycyclohexyl] 4-azido-2,3,5,6-tetrafluorobenzoate

C20H10F8N6O4 — CID 121370141

IUPAC[4-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxycyclohexyl] 4-azido-2,3,5,6-tetrafluorobenzoate
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)OC2CCC(OC(=O)c3c(F)c(F)c(N=[N+]=[N-])c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C20H10F8N6O4/c21-9-7(10(22)14(26)17(13(9)25)31-33-29)19(35)37-5-1-2-6(4-3-5)38-20(36)8-11(23)15(27)18(32-34-30)16(28)12(8)24/h5-6H,1-4H2
InChIKeyUMVDYLDOZVGLMN-UHFFFAOYSA-N
MW550.32 g/mol
LogP7.01
Rot. Bonds6

About [4-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxycyclohexyl] 4-azido-2,3,5,6-tetrafluorobenzoate

[4-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxycyclohexyl] 4-azido-2,3,5,6-tetrafluorobenzoate (PubChem CID 121370141) has the molecular formula C20H10F8N6O4 and a molecular weight of 550.32 g/mol. Its IUPAC name is [4-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxycyclohexyl] 4-azido-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Name[4-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxycyclohexyl] 4-azido-2,3,5,6-tetrafluorobenzoate
PubChem CID121370141
Molecular FormulaC20H10F8N6O4
Molecular Weight550.32 g/mol
Exact Mass550.06
IUPAC Name[4-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxycyclohexyl] 4-azido-2,3,5,6-tetrafluorobenzoate
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)OC2CCC(OC(=O)c3c(F)c(F)c(N=[N+]=[N-])c(F)c3F)CC2)c(F)c1F
InChIInChI=1S/C20H10F8N6O4/c21-9-7(10(22)14(26)17(13(9)25)31-33-29)19(35)37-5-1-2-6(4-3-5)38-20(36)8-11(23)15(27)18(32-34-30)16(28)12(8)24/h5-6H,1-4H2
InChIKeyUMVDYLDOZVGLMN-UHFFFAOYSA-N
XLogP7.01
TPSA150.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.32
LogP ≤ 57.01
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxycyclohexyl] 4-azido-2,3,5,6-tetrafluorobenzoate?
The IUPAC name of [4-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxycyclohexyl] 4-azido-2,3,5,6-tetrafluorobenzoate (CID 121370141) is [4-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxycyclohexyl] 4-azido-2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for [4-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxycyclohexyl] 4-azido-2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for [4-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxycyclohexyl] 4-azido-2,3,5,6-tetrafluorobenzoate is [N-]=[N+]=Nc1c(F)c(F)c(C(=O)OC2CCC(OC(=O)c3c(F)c(F)c(N=[N+]=[N-])c(F)c3F)CC2)c(F)c1F.
What is the InChIKey of [4-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxycyclohexyl] 4-azido-2,3,5,6-tetrafluorobenzoate?
The InChIKey is UMVDYLDOZVGLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F8N6O4/c21-9-7(10(22)14(26)17(13(9)25)31-33-29)19(35)37-5-1-2-6(4-3-5)38-20(36)8-11(23)15(27)18(32-34-30)16(28)12(8)24/h5-6H,1-4H2.
What are the key properties of [4-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxycyclohexyl] 4-azido-2,3,5,6-tetrafluorobenzoate?
[4-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxycyclohexyl] 4-azido-2,3,5,6-tetrafluorobenzoate has a molecular weight of 550.32 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxycyclohexyl] 4-azido-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 121370141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).