2-(azidomethyl)-5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiole

C15H9F4N3OS — CID 59378247

IUPAC2-(azidomethyl)-5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiole
SMILES[N-]=[N+]=NCC1Oc2c(cc(F)cc2-c2ccccc2C(F)(F)F)S1
InChIInChI=1S/C15H9F4N3OS/c16-8-5-10(9-3-1-2-4-11(9)15(17,18)19)14-12(6-8)24-13(23-14)7-21-22-20/h1-6,13H,7H2
InChIKeyKSTZUHSEMRQWLC-UHFFFAOYSA-N
MW355.32 g/mol
LogP5.63
Rot. Bonds3

About 2-(azidomethyl)-5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiole

2-(azidomethyl)-5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiole (PubChem CID 59378247) has the molecular formula C15H9F4N3OS and a molecular weight of 355.32 g/mol. Its IUPAC name is 2-(azidomethyl)-5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiole.

Molecular Properties

Compound Name2-(azidomethyl)-5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiole
PubChem CID59378247
Molecular FormulaC15H9F4N3OS
Molecular Weight355.32 g/mol
Exact Mass355.04
IUPAC Name2-(azidomethyl)-5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiole
SMILES[N-]=[N+]=NCC1Oc2c(cc(F)cc2-c2ccccc2C(F)(F)F)S1
InChIInChI=1S/C15H9F4N3OS/c16-8-5-10(9-3-1-2-4-11(9)15(17,18)19)14-12(6-8)24-13(23-14)7-21-22-20/h1-6,13H,7H2
InChIKeyKSTZUHSEMRQWLC-UHFFFAOYSA-N
XLogP5.63
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.32
LogP ≤ 55.63
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

[6-Fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
CID 24897913
[5-Fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanamine
CID 24897914
[5-Fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-yl]methanol
CID 59378229
2-Azidomethyl-5-fluoro-7-(2,6-Dichloro-phenyl)-benzo[1,3]oxathiole
CID 59378230
2-(Azidomethyl)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxathiine
CID 59378239
[5-Fluoro-7-(2-methylphenyl)-1,3-benzoxathiol-2-yl]methanol
CID 71096123

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiole?
The IUPAC name of 2-(azidomethyl)-5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiole (CID 59378247) is 2-(azidomethyl)-5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiole.
What is the SMILES notation for 2-(azidomethyl)-5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiole?
The canonical SMILES for 2-(azidomethyl)-5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiole is [N-]=[N+]=NCC1Oc2c(cc(F)cc2-c2ccccc2C(F)(F)F)S1.
What is the InChIKey of 2-(azidomethyl)-5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiole?
The InChIKey is KSTZUHSEMRQWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4N3OS/c16-8-5-10(9-3-1-2-4-11(9)15(17,18)19)14-12(6-8)24-13(23-14)7-21-22-20/h1-6,13H,7H2.
What are the key properties of 2-(azidomethyl)-5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiole?
2-(azidomethyl)-5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiole has a molecular weight of 355.32 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiole is sourced from PubChem (CID 59378247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).