2-(azidomethyl)-7-(5-chloro-2-methylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran

C16H13ClFN3O — CID 86604656

IUPAC2-(azidomethyl)-7-(5-chloro-2-methylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran
SMILESCc1ccc(Cl)cc1-c1cc(F)cc2c1OC(CN=[N+]=[N-])C2
InChIInChI=1S/C16H13ClFN3O/c1-9-2-3-11(17)6-14(9)15-7-12(18)4-10-5-13(8-20-21-19)22-16(10)15/h2-4,6-7,13H,5,8H2,1H3
InChIKeyHTDHIDGUXLATBI-UHFFFAOYSA-N
MW317.75 g/mol
LogP5.07
Rot. Bonds3

About 2-(azidomethyl)-7-(5-chloro-2-methylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran

2-(azidomethyl)-7-(5-chloro-2-methylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran (PubChem CID 86604656) has the molecular formula C16H13ClFN3O and a molecular weight of 317.75 g/mol. Its IUPAC name is 2-(azidomethyl)-7-(5-chloro-2-methylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-(azidomethyl)-7-(5-chloro-2-methylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran
PubChem CID86604656
Molecular FormulaC16H13ClFN3O
Molecular Weight317.75 g/mol
Exact Mass317.07
IUPAC Name2-(azidomethyl)-7-(5-chloro-2-methylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran
SMILESCc1ccc(Cl)cc1-c1cc(F)cc2c1OC(CN=[N+]=[N-])C2
InChIInChI=1S/C16H13ClFN3O/c1-9-2-3-11(17)6-14(9)15-7-12(18)4-10-5-13(8-20-21-19)22-16(10)15/h2-4,6-7,13H,5,8H2,1H3
InChIKeyHTDHIDGUXLATBI-UHFFFAOYSA-N
XLogP5.07
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.75
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-(azidomethyl)-7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran
CID 86599214
2-(azidomethyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 66362547
2-(azidomethyl)-5-chloro-7-thiophen-3-yl-2,3-dihydro-1-benzofuran
CID 86599109
[7-(2,4-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11404165
(2R)-2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromene
CID 86609116
2-(azidomethyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzofuran
CID 86599211
[5-fluoro-7-(5-methoxy-2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11403470
2-(azidomethyl)-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran
CID 86599204
2-(azidomethyl)-5-ethyl-7-phenyl-2,3-dihydro-1-benzofuran
CID 86599266
2-(5-chloro-2-methylphenyl)-4-fluoro-1-methylbenzene
CID 129059245
1-[[5-chloro-7-(2,5-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[[5-chloro-7-(2,5-difluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2-dimethylhydrazine
CID 87785930
N-ethyl-N-[[5-fluoro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]ethanamine
CID 69262092

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-7-(5-chloro-2-methylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-(azidomethyl)-7-(5-chloro-2-methylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran (CID 86604656) is 2-(azidomethyl)-7-(5-chloro-2-methylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-(azidomethyl)-7-(5-chloro-2-methylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-(azidomethyl)-7-(5-chloro-2-methylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran is Cc1ccc(Cl)cc1-c1cc(F)cc2c1OC(CN=[N+]=[N-])C2.
What is the InChIKey of 2-(azidomethyl)-7-(5-chloro-2-methylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran?
The InChIKey is HTDHIDGUXLATBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O/c1-9-2-3-11(17)6-14(9)15-7-12(18)4-10-5-13(8-20-21-19)22-16(10)15/h2-4,6-7,13H,5,8H2,1H3.
What are the key properties of 2-(azidomethyl)-7-(5-chloro-2-methylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran?
2-(azidomethyl)-7-(5-chloro-2-methylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran has a molecular weight of 317.75 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-7-(5-chloro-2-methylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 86604656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).