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

C12H13F4N4O2+ — CID 91328515

IUPAC2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C12H13F4N4O2/c1-20(2,3)4-5-22-12(21)6-7(13)9(15)11(18-19-17)10(16)8(6)14/h4-5H2,1-3H3/q+1
InChIKeyYVWKXLFIDKZVPX-UHFFFAOYSA-N
MW321.25 g/mol
LogP3.05
Rot. Bonds5

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

2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl-trimethylazanium (PubChem CID 91328515) has the molecular formula C12H13F4N4O2+ and a molecular weight of 321.25 g/mol. Its IUPAC name is 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl-trimethylazanium
PubChem CID91328515
Molecular FormulaC12H13F4N4O2+
Molecular Weight321.25 g/mol
Exact Mass321.10
IUPAC Name2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C12H13F4N4O2/c1-20(2,3)4-5-22-12(21)6-7(13)9(15)11(18-19-17)10(16)8(6)14/h4-5H2,1-3H3/q+1
InChIKeyYVWKXLFIDKZVPX-UHFFFAOYSA-N
XLogP3.05
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 53.05
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-amino-2,3,5,6-tetrafluorobenzoate
CID 2782457
Methyl 2,3,5,6-tetrafluoro-4-(4-morpholinyl)benzoate
CID 745091
Isopropyl 2,3,5,6-tetrafluoro-4-(4-morpholinyl)benzoate
CID 1353275
Methyl 4-azido-2,3,5,6-tetrafluorobenzoate
CID 129750
Procaine azide
CID 6454938
1,1'-(1,2-Ethanediyl) bis(4-azido-2,3,5,6-tetrafluorobenzoate)
CID 23362690
Bis(6-((4-azido-2,3,5,6-tetrafluorobenzoyl)oxy)hexyl) decanedioate
CID 155295869
2-[Bis[2-(2,3,5,6-tetrafluoro-4-azido-benzoyl)oxyethyl]amino]ethyl 2,3,5,6-tetrafluoro-4-azido-benzoate
CID 171383809
dimethyl 4,4'-(diazene-1,2-diyl)(E)-bis(2,3,5,6-tetrafluorobenzoate)
CID 14642588
Ethyl 4-[(1e)-3,3-bis(2-fluoroethyl)triaz-1-en-1-yl]benzoate
CID 256085
2-Bis[amino(methyl)amino]phosphoryloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate
CID 10811770
2-Bis[amino(methyl)amino]phosphinothioyloxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate
CID 10836427

Frequently Asked Questions

What is the IUPAC name of 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl-trimethylazanium?
The IUPAC name of 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl-trimethylazanium (CID 91328515) is 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl-trimethylazanium.
What is the SMILES notation for 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl-trimethylazanium?
The canonical SMILES for 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl-trimethylazanium is C[N+](C)(C)CCOC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F.
What is the InChIKey of 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl-trimethylazanium?
The InChIKey is YVWKXLFIDKZVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4N4O2/c1-20(2,3)4-5-22-12(21)6-7(13)9(15)11(18-19-17)10(16)8(6)14/h4-5H2,1-3H3/q+1.
What are the key properties of 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl-trimethylazanium?
2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl-trimethylazanium has a molecular weight of 321.25 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl-trimethylazanium is sourced from PubChem (CID 91328515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).