(2R)-6-fluoro-8-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine

C21H15F2NO5 — CID 9492647

About (2R)-6-fluoro-8-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine

(2R)-6-fluoro-8-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine (PubChem CID 9492647) has the molecular formula C21H15F2NO5 and a molecular weight of 399.35 g/mol. Its IUPAC name is (2R)-6-fluoro-8-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine.

Molecular Properties

• Compound Name: (2R)-6-fluoro-8-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine
• PubChem CID: 9492647
• Molecular Formula: C21H15F2NO5
• Molecular Weight: 399.35 g/mol
• Exact Mass: 399.09
• IUPAC Name: (2R)-6-fluoro-8-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine
• SMILES: O=[N+]([O-])c1ccc(F)cc1OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2
• InChI: InChI=1S/C21H15F2NO5/c22-16-6-7-18(24(25)26)19(10-16)27-11-14-8-17(23)9-15-12-28-21(29-20(14)15)13-4-2-1-3-5-13/h1-10,21H,11-12H2/t21-/m1/s1
• InChIKey: RBVASUAZMSDYBO-OAQYLSRUSA-N
• XLogP: 5.06
• TPSA: 70.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.35
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-6-fluoro-8-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine?

The IUPAC name of (2R)-6-fluoro-8-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine (CID 9492647) is (2R)-6-fluoro-8-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine.

What is the SMILES notation for (2R)-6-fluoro-8-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine?

The canonical SMILES for (2R)-6-fluoro-8-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine is O=[N+]([O-])c1ccc(F)cc1OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2.

What is the InChIKey of (2R)-6-fluoro-8-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine?

The InChIKey is RBVASUAZMSDYBO-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H15F2NO5/c22-16-6-7-18(24(25)26)19(10-16)27-11-14-8-17(23)9-15-12-28-21(29-20(14)15)13-4-2-1-3-5-13/h1-10,21H,11-12H2/t21-/m1/s1.

What are the key properties of (2R)-6-fluoro-8-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine?

(2R)-6-fluoro-8-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine has a molecular weight of 399.35 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-fluoro-8-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine is sourced from PubChem (CID 9492647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).