(3-azido-4-fluorophenyl) acetate

C8H6FN3O2 — CID 152536119

IUPAC(3-azido-4-fluorophenyl) acetate
SMILESCC(=O)Oc1ccc(F)c(N=[N+]=[N-])c1
InChIInChI=1S/C8H6FN3O2/c1-5(13)14-6-2-3-7(9)8(4-6)11-12-10/h2-4H,1H3
InChIKeyYKOKUUFCYFNGAU-UHFFFAOYSA-N
MW195.15 g/mol
LogP2.69
Rot. Bonds2

About (3-azido-4-fluorophenyl) acetate

(3-azido-4-fluorophenyl) acetate (PubChem CID 152536119) has the molecular formula C8H6FN3O2 and a molecular weight of 195.15 g/mol. Its IUPAC name is (3-azido-4-fluorophenyl) acetate.

Molecular Properties

Compound Name(3-azido-4-fluorophenyl) acetate
PubChem CID152536119
Molecular FormulaC8H6FN3O2
Molecular Weight195.15 g/mol
Exact Mass195.04
IUPAC Name(3-azido-4-fluorophenyl) acetate
SMILESCC(=O)Oc1ccc(F)c(N=[N+]=[N-])c1
InChIInChI=1S/C8H6FN3O2/c1-5(13)14-6-2-3-7(9)8(4-6)11-12-10/h2-4H,1H3
InChIKeyYKOKUUFCYFNGAU-UHFFFAOYSA-N
XLogP2.69
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.15
LogP ≤ 52.69
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4-fluoro-3-isocyanatophenyl) acetate
CID 169355152
[3-[(1-amino-2-chloroethylidene)amino]-4-fluorophenyl] acetate
CID 169368794
1-(3-azido-4-fluorophenyl)-3-diazopropan-2-one
CID 102351170
(4-chlorophenyl) acetate
CID 13410
[4-(1-azido-2-fluoroethyl)phenyl] acetate
CID 150311781
ethyl 5-azido-2,4-difluorobenzoate
CID 102479903
(4-chloro-3-hydroxyphenyl) acetate
CID 11052361
[4-acetyloxy-3-(3-azido-3-oxoprop-1-enyl)phenyl] acetate
CID 71336908
(4-azido-2-pyridinyl) acetate
CID 150101306
[3-(3,4-difluorobenzoyl)phenyl] acetate
CID 24722970
[4-fluoro-3-(1,2,2-tricyanoethenylamino)phenyl] acetate
CID 168609856
[3-(4-amino-3-fluorophenoxy)phenyl] acetate
CID 146292003

Frequently Asked Questions

What is the IUPAC name of (3-azido-4-fluorophenyl) acetate?
The IUPAC name of (3-azido-4-fluorophenyl) acetate (CID 152536119) is (3-azido-4-fluorophenyl) acetate.
What is the SMILES notation for (3-azido-4-fluorophenyl) acetate?
The canonical SMILES for (3-azido-4-fluorophenyl) acetate is CC(=O)Oc1ccc(F)c(N=[N+]=[N-])c1.
What is the InChIKey of (3-azido-4-fluorophenyl) acetate?
The InChIKey is YKOKUUFCYFNGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN3O2/c1-5(13)14-6-2-3-7(9)8(4-6)11-12-10/h2-4H,1H3.
What are the key properties of (3-azido-4-fluorophenyl) acetate?
(3-azido-4-fluorophenyl) acetate has a molecular weight of 195.15 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-azido-4-fluorophenyl) acetate is sourced from PubChem (CID 152536119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).