3-(azidomethyl)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine

C15H11F2N3O2 — CID 91428665

IUPAC3-(azidomethyl)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine
SMILES[N-]=[N+]=NCC1COc2cccc(-c3cc(F)ccc3F)c2O1
InChIInChI=1S/C15H11F2N3O2/c16-9-4-5-13(17)12(6-9)11-2-1-3-14-15(11)22-10(8-21-14)7-19-20-18/h1-6,10H,7-8H2
InChIKeyHGONNVCJWIKWCE-UHFFFAOYSA-N
MW303.27 g/mol
LogP4.08
Rot. Bonds3

About 3-(azidomethyl)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine

3-(azidomethyl)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 91428665) has the molecular formula C15H11F2N3O2 and a molecular weight of 303.27 g/mol. Its IUPAC name is 3-(azidomethyl)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name3-(azidomethyl)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID91428665
Molecular FormulaC15H11F2N3O2
Molecular Weight303.27 g/mol
Exact Mass303.08
IUPAC Name3-(azidomethyl)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine
SMILES[N-]=[N+]=NCC1COc2cccc(-c3cc(F)ccc3F)c2O1
InChIInChI=1S/C15H11F2N3O2/c16-9-4-5-13(17)12(6-9)11-2-1-3-14-15(11)22-10(8-21-14)7-19-20-18/h1-6,10H,7-8H2
InChIKeyHGONNVCJWIKWCE-UHFFFAOYSA-N
XLogP4.08
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 54.08
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 3-(azidomethyl)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 3-(azidomethyl)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine (CID 91428665) is 3-(azidomethyl)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 3-(azidomethyl)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 3-(azidomethyl)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine is [N-]=[N+]=NCC1COc2cccc(-c3cc(F)ccc3F)c2O1.
What is the InChIKey of 3-(azidomethyl)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is HGONNVCJWIKWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O2/c16-9-4-5-13(17)12(6-9)11-2-1-3-14-15(11)22-10(8-21-14)7-19-20-18/h1-6,10H,7-8H2.
What are the key properties of 3-(azidomethyl)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine?
3-(azidomethyl)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 303.27 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 91428665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).