2-hydroxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate

C9H5F4N3O3 — CID 10636356

IUPAC2-hydroxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)OCCO)c(F)c1F
InChIInChI=1S/C9H5F4N3O3/c10-4-3(9(18)19-2-1-17)5(11)7(13)8(6(4)12)15-16-14/h17H,1-2H2
InChIKeyUMPVBGWSYYOYCF-UHFFFAOYSA-N
MW279.15 g/mol
LogP2.33
Rot. Bonds4

About 2-hydroxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate

2-hydroxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate (PubChem CID 10636356) has the molecular formula C9H5F4N3O3 and a molecular weight of 279.15 g/mol. Its IUPAC name is 2-hydroxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Name2-hydroxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate
PubChem CID10636356
Molecular FormulaC9H5F4N3O3
Molecular Weight279.15 g/mol
Exact Mass279.03
IUPAC Name2-hydroxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)OCCO)c(F)c1F
InChIInChI=1S/C9H5F4N3O3/c10-4-3(9(18)19-2-1-17)5(11)7(13)8(6(4)12)15-16-14/h17H,1-2H2
InChIKeyUMPVBGWSYYOYCF-UHFFFAOYSA-N
XLogP2.33
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.15
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

Methyl 4-amino-2,3,5,6-tetrafluorobenzoate
CID 2782457
4-Azidotetrafluorobenzoic acid
CID 2762578
Methyl 2,3,5,6-tetrafluoro-4-hydrazinylbenzoate
CID 129862078
Methyl 4-azido-2,3,5,6-tetrafluorobenzoate
CID 129750
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
dimethyl 4,4'-(diazene-1,2-diyl)(E)-bis(2,3,5,6-tetrafluorobenzoate)
CID 14642588
2-(4-Azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl-trimethylazanium
CID 91328515
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
Methyl 2,3,5,6-tetrafluoro-4-(hydroxyamino)benzoate
CID 13498928
Methyl 4-azido-2,3,5-trifluorobenzoate
CID 15130363

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The IUPAC name of 2-hydroxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate (CID 10636356) is 2-hydroxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for 2-hydroxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for 2-hydroxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate is [N-]=[N+]=Nc1c(F)c(F)c(C(=O)OCCO)c(F)c1F.
What is the InChIKey of 2-hydroxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The InChIKey is UMPVBGWSYYOYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4N3O3/c10-4-3(9(18)19-2-1-17)5(11)7(13)8(6(4)12)15-16-14/h17H,1-2H2.
What are the key properties of 2-hydroxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
2-hydroxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate has a molecular weight of 279.15 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-azido-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 10636356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).