(2,3,5,6-tetrafluorophenyl) 2-azidoacetate

C8H3F4N3O2 — CID 155414947

IUPAC(2,3,5,6-tetrafluorophenyl) 2-azidoacetate
SMILES[N-]=[N+]=NCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C8H3F4N3O2/c9-3-1-4(10)7(12)8(6(3)11)17-5(16)2-14-15-13/h1H,2H2
InChIKeySGBBTRZDWMLOBL-UHFFFAOYSA-N
MW249.12 g/mol
LogP2.46
Rot. Bonds3

About (2,3,5,6-tetrafluorophenyl) 2-azidoacetate

(2,3,5,6-tetrafluorophenyl) 2-azidoacetate (PubChem CID 155414947) has the molecular formula C8H3F4N3O2 and a molecular weight of 249.12 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 2-azidoacetate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 2-azidoacetate
PubChem CID155414947
Molecular FormulaC8H3F4N3O2
Molecular Weight249.12 g/mol
Exact Mass249.02
IUPAC Name(2,3,5,6-tetrafluorophenyl) 2-azidoacetate
SMILES[N-]=[N+]=NCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C8H3F4N3O2/c9-3-1-4(10)7(12)8(6(3)11)17-5(16)2-14-15-13/h1H,2H2
InChIKeySGBBTRZDWMLOBL-UHFFFAOYSA-N
XLogP2.46
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.12
LogP ≤ 52.46
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2,3,5,6-Tetrafluorophenyl trifluoroacetate
CID 15334258
Tetrafluorophenyl trifluoroacetate
CID 21880727
4-(Fluorophenyl)glycine
CID 53815245
(2-Fluorophenyl) 2-aminoacetate
CID 54234979
3,5-Difluorophenol,trifluoroacetate (ester)
CID 550264
Phenyl 2-isocyanoacetate
CID 134966416
(2,3,5,6-Tetrafluorophenyl) acetate
CID 13538433
(2,3,5,6-Tetrafluorophenyl) 2-fluoroprop-2-enoate
CID 54258163
Gly-OPfp
CID 56619281
(3-Fluorophenyl) 2-aminoacetate
CID 57240874
(2,3,4,5-Tetrafluorophenyl) acetate
CID 59422645
(2,3,5,6-Tetrafluorophenyl) 3-aminopropanoate
CID 59460273

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 2-azidoacetate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 2-azidoacetate (CID 155414947) is (2,3,5,6-tetrafluorophenyl) 2-azidoacetate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 2-azidoacetate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 2-azidoacetate is [N-]=[N+]=NCC(=O)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 2-azidoacetate?
The InChIKey is SGBBTRZDWMLOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F4N3O2/c9-3-1-4(10)7(12)8(6(3)11)17-5(16)2-14-15-13/h1H,2H2.
What are the key properties of (2,3,5,6-tetrafluorophenyl) 2-azidoacetate?
(2,3,5,6-tetrafluorophenyl) 2-azidoacetate has a molecular weight of 249.12 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 2-azidoacetate is sourced from PubChem (CID 155414947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).