2-[2-(4-azido-2,3,5,6-tetrafluorophenoxy)ethoxymethoxy]acetic acid

C11H9F4N3O5 — CID 178064351

IUPAC2-[2-(4-azido-2,3,5,6-tetrafluorophenoxy)ethoxymethoxy]acetic acid
SMILES[N-]=[N+]=Nc1c(F)c(F)c(OCCOCOCC(=O)O)c(F)c1F
InChIInChI=1S/C11H9F4N3O5/c12-6-8(14)11(9(15)7(13)10(6)17-18-16)23-2-1-21-4-22-3-5(19)20/h1-4H2,(H,19,20)
InChIKeyVUAGCGODNTVQPY-UHFFFAOYSA-N
MW339.20 g/mol
LogP2.64
Rot. Bonds9

About 2-[2-(4-azido-2,3,5,6-tetrafluorophenoxy)ethoxymethoxy]acetic acid

2-[2-(4-azido-2,3,5,6-tetrafluorophenoxy)ethoxymethoxy]acetic acid (PubChem CID 178064351) has the molecular formula C11H9F4N3O5 and a molecular weight of 339.20 g/mol. Its IUPAC name is 2-[2-(4-azido-2,3,5,6-tetrafluorophenoxy)ethoxymethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-azido-2,3,5,6-tetrafluorophenoxy)ethoxymethoxy]acetic acid
PubChem CID178064351
Molecular FormulaC11H9F4N3O5
Molecular Weight339.20 g/mol
Exact Mass339.05
IUPAC Name2-[2-(4-azido-2,3,5,6-tetrafluorophenoxy)ethoxymethoxy]acetic acid
SMILES[N-]=[N+]=Nc1c(F)c(F)c(OCCOCOCC(=O)O)c(F)c1F
InChIInChI=1S/C11H9F4N3O5/c12-6-8(14)11(9(15)7(13)10(6)17-18-16)23-2-1-21-4-22-3-5(19)20/h1-4H2,(H,19,20)
InChIKeyVUAGCGODNTVQPY-UHFFFAOYSA-N
XLogP2.64
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(4-azido-2,3,5,6-tetrafluorophenoxy)ethoxymethoxy]acetic acid?
The IUPAC name of 2-[2-(4-azido-2,3,5,6-tetrafluorophenoxy)ethoxymethoxy]acetic acid (CID 178064351) is 2-[2-(4-azido-2,3,5,6-tetrafluorophenoxy)ethoxymethoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-azido-2,3,5,6-tetrafluorophenoxy)ethoxymethoxy]acetic acid?
The canonical SMILES for 2-[2-(4-azido-2,3,5,6-tetrafluorophenoxy)ethoxymethoxy]acetic acid is [N-]=[N+]=Nc1c(F)c(F)c(OCCOCOCC(=O)O)c(F)c1F.
What is the InChIKey of 2-[2-(4-azido-2,3,5,6-tetrafluorophenoxy)ethoxymethoxy]acetic acid?
The InChIKey is VUAGCGODNTVQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N3O5/c12-6-8(14)11(9(15)7(13)10(6)17-18-16)23-2-1-21-4-22-3-5(19)20/h1-4H2,(H,19,20).
What are the key properties of 2-[2-(4-azido-2,3,5,6-tetrafluorophenoxy)ethoxymethoxy]acetic acid?
2-[2-(4-azido-2,3,5,6-tetrafluorophenoxy)ethoxymethoxy]acetic acid has a molecular weight of 339.20 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-azido-2,3,5,6-tetrafluorophenoxy)ethoxymethoxy]acetic acid is sourced from PubChem (CID 178064351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).