2-(azidomethyl)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine

C16H11F4N3OS — CID 59378239

IUPAC2-(azidomethyl)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine
SMILES[N-]=[N+]=NCC1CSc2cc(F)cc(-c3ccccc3C(F)(F)F)c2O1
InChIInChI=1S/C16H11F4N3OS/c17-9-5-12(11-3-1-2-4-13(11)16(18,19)20)15-14(6-9)25-8-10(24-15)7-22-23-21/h1-6,10H,7-8H2
InChIKeyGCSMBCXOJVWHSX-UHFFFAOYSA-N
MW369.34 g/mol
LogP5.67
Rot. Bonds3

About 2-(azidomethyl)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine

2-(azidomethyl)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine (PubChem CID 59378239) has the molecular formula C16H11F4N3OS and a molecular weight of 369.34 g/mol. Its IUPAC name is 2-(azidomethyl)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine.

Molecular Properties

Compound Name2-(azidomethyl)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine
PubChem CID59378239
Molecular FormulaC16H11F4N3OS
Molecular Weight369.34 g/mol
Exact Mass369.06
IUPAC Name2-(azidomethyl)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine
SMILES[N-]=[N+]=NCC1CSc2cc(F)cc(-c3ccccc3C(F)(F)F)c2O1
InChIInChI=1S/C16H11F4N3OS/c17-9-5-12(11-3-1-2-4-13(11)16(18,19)20)15-14(6-9)25-8-10(24-15)7-22-23-21/h1-6,10H,7-8H2
InChIKeyGCSMBCXOJVWHSX-UHFFFAOYSA-N
XLogP5.67
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.34
LogP ≤ 55.67
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 2-(azidomethyl)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine?
The IUPAC name of 2-(azidomethyl)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine (CID 59378239) is 2-(azidomethyl)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine.
What is the SMILES notation for 2-(azidomethyl)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine?
The canonical SMILES for 2-(azidomethyl)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine is [N-]=[N+]=NCC1CSc2cc(F)cc(-c3ccccc3C(F)(F)F)c2O1.
What is the InChIKey of 2-(azidomethyl)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine?
The InChIKey is GCSMBCXOJVWHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N3OS/c17-9-5-12(11-3-1-2-4-13(11)16(18,19)20)15-14(6-9)25-8-10(24-15)7-22-23-21/h1-6,10H,7-8H2.
What are the key properties of 2-(azidomethyl)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine?
2-(azidomethyl)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine has a molecular weight of 369.34 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine is sourced from PubChem (CID 59378239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).