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

C15H12FN3O2 — CID 91535920

IUPAC3-(azidomethyl)-5-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine
SMILES[N-]=[N+]=NCC1COc2cccc(-c3ccccc3F)c2O1
InChIInChI=1S/C15H12FN3O2/c16-13-6-2-1-4-11(13)12-5-3-7-14-15(12)21-10(9-20-14)8-18-19-17/h1-7,10H,8-9H2
InChIKeyZTGUCSFIDJJRDL-UHFFFAOYSA-N
MW285.28 g/mol
LogP3.94
Rot. Bonds3

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

3-(azidomethyl)-5-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 91535920) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is 3-(azidomethyl)-5-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name3-(azidomethyl)-5-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID91535920
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name3-(azidomethyl)-5-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine
SMILES[N-]=[N+]=NCC1COc2cccc(-c3ccccc3F)c2O1
InChIInChI=1S/C15H12FN3O2/c16-13-6-2-1-4-11(13)12-5-3-7-14-15(12)21-10(9-20-14)8-18-19-17/h1-7,10H,8-9H2
InChIKeyZTGUCSFIDJJRDL-UHFFFAOYSA-N
XLogP3.94
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 53.94
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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Related Compounds

3-(azidomethyl)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 91428665
3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 90866841
3-(azidomethyl)-6-chloro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 90692480
(3S)-3-(azidomethyl)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine
CID 91134194
[(3S)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 59004955
(5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methanol
CID 21221000
3-(2-azidoethyl)-2,3-dihydro-1,4-benzodioxine
CID 150386089
2-[5-(2-chlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]ethanamine
CID 69258568
(8S)-8-(azidomethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one
CID 86587693
2-(azidomethyl)-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran
CID 86599204
1-[(3R)-3-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 155318778
(2S)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 86638908

Frequently Asked Questions

What is the IUPAC name of 3-(azidomethyl)-5-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 3-(azidomethyl)-5-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine (CID 91535920) is 3-(azidomethyl)-5-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 3-(azidomethyl)-5-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 3-(azidomethyl)-5-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine is [N-]=[N+]=NCC1COc2cccc(-c3ccccc3F)c2O1.
What is the InChIKey of 3-(azidomethyl)-5-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is ZTGUCSFIDJJRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c16-13-6-2-1-4-11(13)12-5-3-7-14-15(12)21-10(9-20-14)8-18-19-17/h1-7,10H,8-9H2.
What are the key properties of 3-(azidomethyl)-5-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine?
3-(azidomethyl)-5-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 285.28 g/mol, XLogP of 3.94, 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-fluorophenyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 91535920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).