(3S)-3-(azidomethyl)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine

C16H11ClF3N3O2 — CID 91134194

IUPAC(3S)-3-(azidomethyl)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine
SMILES[N-]=[N+]=NC[C@H]1COc2ccc(Cl)c(-c3ccccc3C(F)(F)F)c2O1
InChIInChI=1S/C16H11ClF3N3O2/c17-12-5-6-13-15(25-9(8-24-13)7-22-23-21)14(12)10-3-1-2-4-11(10)16(18,19)20/h1-6,9H,7-8H2/t9-/m0/s1
InChIKeyVIJQVJLQAVXWDK-VIFPVBQESA-N
MW369.73 g/mol
LogP5.48
Rot. Bonds3

About (3S)-3-(azidomethyl)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine

(3S)-3-(azidomethyl)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 91134194) has the molecular formula C16H11ClF3N3O2 and a molecular weight of 369.73 g/mol. Its IUPAC name is (3S)-3-(azidomethyl)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name(3S)-3-(azidomethyl)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID91134194
Molecular FormulaC16H11ClF3N3O2
Molecular Weight369.73 g/mol
Exact Mass369.05
IUPAC Name(3S)-3-(azidomethyl)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine
SMILES[N-]=[N+]=NC[C@H]1COc2ccc(Cl)c(-c3ccccc3C(F)(F)F)c2O1
InChIInChI=1S/C16H11ClF3N3O2/c17-12-5-6-13-15(25-9(8-24-13)7-22-23-21)14(12)10-3-1-2-4-11(10)16(18,19)20/h1-6,9H,7-8H2/t9-/m0/s1
InChIKeyVIJQVJLQAVXWDK-VIFPVBQESA-N
XLogP5.48
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.73
LogP ≤ 55.48
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

3-(azidomethyl)-6-chloro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 90692480
3-(azidomethyl)-5-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 91535920
3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 90866841
3-(azidomethyl)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 91428665
(8S)-8-(azidomethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one
CID 86587693
2-(azidomethyl)-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran
CID 86599204
(2R)-2-(azidomethyl)-9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine
CID 86609129
[(3S)-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 58733951
(2R)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-chromene
CID 86609101
(2S)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 86638908
(2R)-2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromene
CID 86609116
2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-2,3-dihydro-1,4-benzoxathiine
CID 59378251

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(azidomethyl)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of (3S)-3-(azidomethyl)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine (CID 91134194) is (3S)-3-(azidomethyl)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for (3S)-3-(azidomethyl)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for (3S)-3-(azidomethyl)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine is [N-]=[N+]=NC[C@H]1COc2ccc(Cl)c(-c3ccccc3C(F)(F)F)c2O1.
What is the InChIKey of (3S)-3-(azidomethyl)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is VIJQVJLQAVXWDK-VIFPVBQESA-N. The full InChI is InChI=1S/C16H11ClF3N3O2/c17-12-5-6-13-15(25-9(8-24-13)7-22-23-21)14(12)10-3-1-2-4-11(10)16(18,19)20/h1-6,9H,7-8H2/t9-/m0/s1.
What are the key properties of (3S)-3-(azidomethyl)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine?
(3S)-3-(azidomethyl)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 369.73 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(azidomethyl)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 91134194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).