(2R)-2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromene

C16H12Cl2FN3O — CID 86609116

IUPAC(2R)-2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromene
SMILES[N-]=[N+]=NC[C@H]1CCc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C16H12Cl2FN3O/c17-13-2-1-3-14(18)15(13)12-7-10(19)6-9-4-5-11(8-21-22-20)23-16(9)12/h1-3,6-7,11H,4-5,8H2/t11-/m1/s1
InChIKeyARFMNHCULXEEID-LLVKDONJSA-N
MW352.20 g/mol
LogP5.80
Rot. Bonds3

About (2R)-2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromene

(2R)-2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromene (PubChem CID 86609116) has the molecular formula C16H12Cl2FN3O and a molecular weight of 352.20 g/mol. Its IUPAC name is (2R)-2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name(2R)-2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromene
PubChem CID86609116
Molecular FormulaC16H12Cl2FN3O
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Name(2R)-2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromene
SMILES[N-]=[N+]=NC[C@H]1CCc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1
InChIInChI=1S/C16H12Cl2FN3O/c17-13-2-1-3-14(18)15(13)12-7-10(19)6-9-4-5-11(8-21-22-20)23-16(9)12/h1-3,6-7,11H,4-5,8H2/t11-/m1/s1
InChIKeyARFMNHCULXEEID-LLVKDONJSA-N
XLogP5.80
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.20
LogP ≤ 55.80
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)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine
CID 59378251
(2R)-2-(azidomethyl)-9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine
CID 86609129
(2R)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-chromene
CID 86609101
[8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
CID 87701528
[(2R)-8-(3-chloro-2-fluorophenyl)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methanamine;methane
CID 161344275
[(2R)-9-(2,6-dichlorophenyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate
CID 86609130
[9-(2,6-dichlorophenyl)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]methyl 4-methylbenzenesulfonate
CID 87701344
1-[7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]-N-methylmethanamine;hydrochloride
CID 141132350
2-(azidomethyl)-7-(5-chloro-2-methylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran
CID 86604656
(2S)-7-(2,6-dichlorophenyl)-2-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;[(2R)-7-(2,6-dichlorophenyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methanamine;hydrochloride
CID 158978054
2-(azidomethyl)-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran
CID 86599204
2-(azidomethyl)-7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran
CID 86599214

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromene?
The IUPAC name of (2R)-2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromene (CID 86609116) is (2R)-2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromene.
What is the SMILES notation for (2R)-2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromene?
The canonical SMILES for (2R)-2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromene is [N-]=[N+]=NC[C@H]1CCc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1.
What is the InChIKey of (2R)-2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromene?
The InChIKey is ARFMNHCULXEEID-LLVKDONJSA-N. The full InChI is InChI=1S/C16H12Cl2FN3O/c17-13-2-1-3-14(18)15(13)12-7-10(19)6-9-4-5-11(8-21-22-20)23-16(9)12/h1-3,6-7,11H,4-5,8H2/t11-/m1/s1.
What are the key properties of (2R)-2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromene?
(2R)-2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromene has a molecular weight of 352.20 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromene is sourced from PubChem (CID 86609116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).