2-(azidomethyl)-6-fluoro-3,4,5-tris(phenylmethoxy)oxane

C27H28FN3O4 — CID 59129672

IUPAC2-(azidomethyl)-6-fluoro-3,4,5-tris(phenylmethoxy)oxane
SMILES[N-]=[N+]=NCC1OC(F)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C27H28FN3O4/c28-27-26(34-19-22-14-8-3-9-15-22)25(33-18-21-12-6-2-7-13-21)24(23(35-27)16-30-31-29)32-17-20-10-4-1-5-11-20/h1-15,23-27H,16-19H2
InChIKeyPSTKLBNNIZAUPJ-UHFFFAOYSA-N
MW477.54 g/mol
LogP5.75
Rot. Bonds11

About 2-(azidomethyl)-6-fluoro-3,4,5-tris(phenylmethoxy)oxane

2-(azidomethyl)-6-fluoro-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 59129672) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-(azidomethyl)-6-fluoro-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name2-(azidomethyl)-6-fluoro-3,4,5-tris(phenylmethoxy)oxane
PubChem CID59129672
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Name2-(azidomethyl)-6-fluoro-3,4,5-tris(phenylmethoxy)oxane
SMILES[N-]=[N+]=NCC1OC(F)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C27H28FN3O4/c28-27-26(34-19-22-14-8-3-9-15-22)25(33-18-21-12-6-2-7-13-21)24(23(35-27)16-30-31-29)32-17-20-10-4-1-5-11-20/h1-15,23-27H,16-19H2
InChIKeyPSTKLBNNIZAUPJ-UHFFFAOYSA-N
XLogP5.75
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(azidomethyl)-6-fluoro-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of 2-(azidomethyl)-6-fluoro-3,4,5-tris(phenylmethoxy)oxane (CID 59129672) is 2-(azidomethyl)-6-fluoro-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for 2-(azidomethyl)-6-fluoro-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for 2-(azidomethyl)-6-fluoro-3,4,5-tris(phenylmethoxy)oxane is [N-]=[N+]=NCC1OC(F)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 2-(azidomethyl)-6-fluoro-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is PSTKLBNNIZAUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4/c28-27-26(34-19-22-14-8-3-9-15-22)25(33-18-21-12-6-2-7-13-21)24(23(35-27)16-30-31-29)32-17-20-10-4-1-5-11-20/h1-15,23-27H,16-19H2.
What are the key properties of 2-(azidomethyl)-6-fluoro-3,4,5-tris(phenylmethoxy)oxane?
2-(azidomethyl)-6-fluoro-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 477.54 g/mol, XLogP of 5.75, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-6-fluoro-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 59129672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).