3-hydroxy-1,2,3-benzotriazin-4-one;(4-oxo-1,2,3-benzotriazin-3-yl) 2,2,2-trifluoroacetate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C20H9F9N6O8 — CID 158136073

IUPAC3-hydroxy-1,2,3-benzotriazin-4-one;(4-oxo-1,2,3-benzotriazin-3-yl) 2,2,2-trifluoroacetate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESO=C(OC(=O)C(F)(F)F)C(F)(F)F.O=C(On1nnc2ccccc2c1=O)C(F)(F)F.O=c1c2ccccc2nnn1O
InChIInChI=1S/C9H4F3N3O3.C7H5N3O2.C4F6O3/c10-9(11,12)8(17)18-15-7(16)5-3-1-2-4-6(5)13-14-15;11-7-5-3-1-2-4-6(5)8-9-10(7)12;5-3(6,7)1(11)13-2(12)4(8,9)10/h1-4H;1-4,12H;
InChIKeyFTJDCZMEXAWBRQ-UHFFFAOYSA-N
MW632.31 g/mol
LogP1.52
Rot. Bonds1

About 3-hydroxy-1,2,3-benzotriazin-4-one;(4-oxo-1,2,3-benzotriazin-3-yl) 2,2,2-trifluoroacetate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

3-hydroxy-1,2,3-benzotriazin-4-one;(4-oxo-1,2,3-benzotriazin-3-yl) 2,2,2-trifluoroacetate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 158136073) has the molecular formula C20H9F9N6O8 and a molecular weight of 632.31 g/mol. Its IUPAC name is 3-hydroxy-1,2,3-benzotriazin-4-one;(4-oxo-1,2,3-benzotriazin-3-yl) 2,2,2-trifluoroacetate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-hydroxy-1,2,3-benzotriazin-4-one;(4-oxo-1,2,3-benzotriazin-3-yl) 2,2,2-trifluoroacetate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
PubChem CID158136073
Molecular FormulaC20H9F9N6O8
Molecular Weight632.31 g/mol
Exact Mass632.03
IUPAC Name3-hydroxy-1,2,3-benzotriazin-4-one;(4-oxo-1,2,3-benzotriazin-3-yl) 2,2,2-trifluoroacetate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESO=C(OC(=O)C(F)(F)F)C(F)(F)F.O=C(On1nnc2ccccc2c1=O)C(F)(F)F.O=c1c2ccccc2nnn1O
InChIInChI=1S/C9H4F3N3O3.C7H5N3O2.C4F6O3/c10-9(11,12)8(17)18-15-7(16)5-3-1-2-4-6(5)13-14-15;11-7-5-3-1-2-4-6(5)8-9-10(7)12;5-3(6,7)1(11)13-2(12)4(8,9)10/h1-4H;1-4,12H;
InChIKeyFTJDCZMEXAWBRQ-UHFFFAOYSA-N
XLogP1.52
TPSA185.46 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.31
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1,2,3-benzotriazin-4-one;(4-oxo-1,2,3-benzotriazin-3-yl) 2,2,2-trifluoroacetate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of 3-hydroxy-1,2,3-benzotriazin-4-one;(4-oxo-1,2,3-benzotriazin-3-yl) 2,2,2-trifluoroacetate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 158136073) is 3-hydroxy-1,2,3-benzotriazin-4-one;(4-oxo-1,2,3-benzotriazin-3-yl) 2,2,2-trifluoroacetate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-hydroxy-1,2,3-benzotriazin-4-one;(4-oxo-1,2,3-benzotriazin-3-yl) 2,2,2-trifluoroacetate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for 3-hydroxy-1,2,3-benzotriazin-4-one;(4-oxo-1,2,3-benzotriazin-3-yl) 2,2,2-trifluoroacetate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is O=C(OC(=O)C(F)(F)F)C(F)(F)F.O=C(On1nnc2ccccc2c1=O)C(F)(F)F.O=c1c2ccccc2nnn1O.
What is the InChIKey of 3-hydroxy-1,2,3-benzotriazin-4-one;(4-oxo-1,2,3-benzotriazin-3-yl) 2,2,2-trifluoroacetate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The InChIKey is FTJDCZMEXAWBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3N3O3.C7H5N3O2.C4F6O3/c10-9(11,12)8(17)18-15-7(16)5-3-1-2-4-6(5)13-14-15;11-7-5-3-1-2-4-6(5)8-9-10(7)12;5-3(6,7)1(11)13-2(12)4(8,9)10/h1-4H;1-4,12H;.
What are the key properties of 3-hydroxy-1,2,3-benzotriazin-4-one;(4-oxo-1,2,3-benzotriazin-3-yl) 2,2,2-trifluoroacetate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
3-hydroxy-1,2,3-benzotriazin-4-one;(4-oxo-1,2,3-benzotriazin-3-yl) 2,2,2-trifluoroacetate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 632.31 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1,2,3-benzotriazin-4-one;(4-oxo-1,2,3-benzotriazin-3-yl) 2,2,2-trifluoroacetate;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 158136073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).