6-(fluoromethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol

C12H13FN4O7 — CID 134485345

About 6-(fluoromethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol

6-(fluoromethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol (PubChem CID 134485345) has the molecular formula C12H13FN4O7 and a molecular weight of 344.26 g/mol. Its IUPAC name is 6-(fluoromethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol.

Molecular Properties

• Compound Name: 6-(fluoromethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol
• PubChem CID: 134485345
• Molecular Formula: C12H13FN4O7
• Molecular Weight: 344.26 g/mol
• Exact Mass: 344.08
• IUPAC Name: 6-(fluoromethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol
• SMILES: O=[N+]([O-])c1ccc(NC2C(O)OC(CF)C(O)C2O)c2nonc12
• InChI: InChI=1S/C12H13FN4O7/c13-3-6-10(18)11(19)9(12(20)23-6)14-4-1-2-5(17(21)22)8-7(4)15-24-16-8/h1-2,6,9-12,14,18-20H,3H2
• InChIKey: SFJIFJRZNKLUMN-UHFFFAOYSA-N
• XLogP: -0.68
• TPSA: 164.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.26
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 6-(fluoromethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol?

The IUPAC name of 6-(fluoromethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol (CID 134485345) is 6-(fluoromethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol.

What is the SMILES notation for 6-(fluoromethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol?

The canonical SMILES for 6-(fluoromethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol is O=[N+]([O-])c1ccc(NC2C(O)OC(CF)C(O)C2O)c2nonc12.

What is the InChIKey of 6-(fluoromethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol?

The InChIKey is SFJIFJRZNKLUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O7/c13-3-6-10(18)11(19)9(12(20)23-6)14-4-1-2-5(17(21)22)8-7(4)15-24-16-8/h1-2,6,9-12,14,18-20H,3H2.

What are the key properties of 6-(fluoromethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol?

6-(fluoromethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol has a molecular weight of 344.26 g/mol, XLogP of -0.68, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(fluoromethyl)-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-2,4,5-triol is sourced from PubChem (CID 134485345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).