2-(azidomethyl)-7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole

C14H8Cl2FN3OS — CID 59378230

IUPAC2-(azidomethyl)-7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole
SMILES[N-]=[N+]=NCC1Oc2c(cc(F)cc2-c2c(Cl)cccc2Cl)S1
InChIInChI=1S/C14H8Cl2FN3OS/c15-9-2-1-3-10(16)13(9)8-4-7(17)5-11-14(8)21-12(22-11)6-19-20-18/h1-5,12H,6H2
InChIKeyAMJWUJBFCWYYCQ-UHFFFAOYSA-N
MW356.21 g/mol
LogP5.92
Rot. Bonds3

About 2-(azidomethyl)-7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole

2-(azidomethyl)-7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole (PubChem CID 59378230) has the molecular formula C14H8Cl2FN3OS and a molecular weight of 356.21 g/mol. Its IUPAC name is 2-(azidomethyl)-7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole.

Molecular Properties

Compound Name2-(azidomethyl)-7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole
PubChem CID59378230
Molecular FormulaC14H8Cl2FN3OS
Molecular Weight356.21 g/mol
Exact Mass354.97
IUPAC Name2-(azidomethyl)-7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole
SMILES[N-]=[N+]=NCC1Oc2c(cc(F)cc2-c2c(Cl)cccc2Cl)S1
InChIInChI=1S/C14H8Cl2FN3OS/c15-9-2-1-3-10(16)13(9)8-4-7(17)5-11-14(8)21-12(22-11)6-19-20-18/h1-5,12H,6H2
InChIKeyAMJWUJBFCWYYCQ-UHFFFAOYSA-N
XLogP5.92
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.21
LogP ≤ 55.92
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

[8-(2-Chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methanamine
CID 24897915
C-[8-(2,6-Dichloro-phenyl)-6-fluoro-4-oxo-3,4-dihydro-2H-4lambda*4*-benzo[1,4]oxathiin-2-yl]-methylamine
CID 24897916
[8-(2,6-Dichlorophenyl)-6-fluoro-4,4-dioxo-2,3-dihydro-1,4lambda6-benzoxathiin-2-yl]methanamine
CID 24897917
[7-(2,6-Dichlorophenyl)-5-fluoro-3,3-dioxo-1,3lambda6-benzoxathiol-2-yl]methanamine
CID 24897918
[7-(2,6-Dichloro-phenyl)-5-fluoro-benzo[1,3]oxathiol-2-yl]methanol
CID 59378213
C-[5-Fluoro-7-(2,6-Dichloro-phenyl)-benzo[1,3]oxathiol-2-yl]-methylamine
CID 59378220
C-[8-(2,6-Dichloro-phenyl)-6-fluoro-2,3-dihydro-benzo[1,4]oxathiin-2-yl]-methylamine
CID 59378221
2-(Azidomethyl)-8-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine
CID 59378224
2',6'-Dichloro-5-fluoro-2-methoxy-3-methylsulfanyl-biphenyl
CID 59378225
[7-(2,6-Dichloro-phenyl)-5-fluoro-benzo[1,3]oxathiol-2-ylmethyl]-carbamic acid tert-butyl ester
CID 59378244
N-[[8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59378245
2-(Azidomethyl)-5-fluoro-7-[2-(trifluoromethyl)phenyl]-1,3-benzoxathiole
CID 59378247

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole?
The IUPAC name of 2-(azidomethyl)-7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole (CID 59378230) is 2-(azidomethyl)-7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole.
What is the SMILES notation for 2-(azidomethyl)-7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole?
The canonical SMILES for 2-(azidomethyl)-7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole is [N-]=[N+]=NCC1Oc2c(cc(F)cc2-c2c(Cl)cccc2Cl)S1.
What is the InChIKey of 2-(azidomethyl)-7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole?
The InChIKey is AMJWUJBFCWYYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2FN3OS/c15-9-2-1-3-10(16)13(9)8-4-7(17)5-11-14(8)21-12(22-11)6-19-20-18/h1-5,12H,6H2.
What are the key properties of 2-(azidomethyl)-7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole?
2-(azidomethyl)-7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole has a molecular weight of 356.21 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-7-(2,6-dichlorophenyl)-5-fluoro-1,3-benzoxathiole is sourced from PubChem (CID 59378230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).