5-(4-azido-3-fluorophenyl)-1,3-benzodioxole

C13H8FN3O2 — CID 162406539

IUPAC5-(4-azido-3-fluorophenyl)-1,3-benzodioxole
SMILES[N-]=[N+]=Nc1ccc(-c2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C13H8FN3O2/c14-10-5-8(1-3-11(10)16-17-15)9-2-4-12-13(6-9)19-7-18-12/h1-6H,7H2
InChIKeyFTOKMKZRRNUXDE-UHFFFAOYSA-N
MW257.22 g/mol
LogP4.16
Rot. Bonds2

About 5-(4-azido-3-fluorophenyl)-1,3-benzodioxole

5-(4-azido-3-fluorophenyl)-1,3-benzodioxole (PubChem CID 162406539) has the molecular formula C13H8FN3O2 and a molecular weight of 257.22 g/mol. Its IUPAC name is 5-(4-azido-3-fluorophenyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(4-azido-3-fluorophenyl)-1,3-benzodioxole
PubChem CID162406539
Molecular FormulaC13H8FN3O2
Molecular Weight257.22 g/mol
Exact Mass257.06
IUPAC Name5-(4-azido-3-fluorophenyl)-1,3-benzodioxole
SMILES[N-]=[N+]=Nc1ccc(-c2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C13H8FN3O2/c14-10-5-8(1-3-11(10)16-17-15)9-2-4-12-13(6-9)19-7-18-12/h1-6H,7H2
InChIKeyFTOKMKZRRNUXDE-UHFFFAOYSA-N
XLogP4.16
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 54.16
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-azido-3-fluorophenyl)-1,3-benzodioxole?
The IUPAC name of 5-(4-azido-3-fluorophenyl)-1,3-benzodioxole (CID 162406539) is 5-(4-azido-3-fluorophenyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(4-azido-3-fluorophenyl)-1,3-benzodioxole?
The canonical SMILES for 5-(4-azido-3-fluorophenyl)-1,3-benzodioxole is [N-]=[N+]=Nc1ccc(-c2ccc3c(c2)OCO3)cc1F.
What is the InChIKey of 5-(4-azido-3-fluorophenyl)-1,3-benzodioxole?
The InChIKey is FTOKMKZRRNUXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O2/c14-10-5-8(1-3-11(10)16-17-15)9-2-4-12-13(6-9)19-7-18-12/h1-6H,7H2.
What are the key properties of 5-(4-azido-3-fluorophenyl)-1,3-benzodioxole?
5-(4-azido-3-fluorophenyl)-1,3-benzodioxole has a molecular weight of 257.22 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-azido-3-fluorophenyl)-1,3-benzodioxole is sourced from PubChem (CID 162406539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).