propan-2-yl 3-[[1-oxido-7-(trifluoromethoxy)-1,2,4-benzotriazin-1-ium-3-yl]amino]propanoate

C14H15F3N4O4 — CID 164899181

IUPACpropan-2-yl 3-[[1-oxido-7-(trifluoromethoxy)-1,2,4-benzotriazin-1-ium-3-yl]amino]propanoate
SMILESCC(C)OC(=O)CCNc1nc2ccc(OC(F)(F)F)cc2[n+]([O-])n1
InChIInChI=1S/C14H15F3N4O4/c1-8(2)24-12(22)5-6-18-13-19-10-4-3-9(25-14(15,16)17)7-11(10)21(23)20-13/h3-4,7-8H,5-6H2,1-2H3,(H,18,19,20)
InChIKeyHEOHBTUFSJGNLV-UHFFFAOYSA-N
MW360.29 g/mol
LogP1.92
Rot. Bonds6

About propan-2-yl 3-[[1-oxido-7-(trifluoromethoxy)-1,2,4-benzotriazin-1-ium-3-yl]amino]propanoate

propan-2-yl 3-[[1-oxido-7-(trifluoromethoxy)-1,2,4-benzotriazin-1-ium-3-yl]amino]propanoate (PubChem CID 164899181) has the molecular formula C14H15F3N4O4 and a molecular weight of 360.29 g/mol. Its IUPAC name is propan-2-yl 3-[[1-oxido-7-(trifluoromethoxy)-1,2,4-benzotriazin-1-ium-3-yl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[1-oxido-7-(trifluoromethoxy)-1,2,4-benzotriazin-1-ium-3-yl]amino]propanoate
PubChem CID164899181
Molecular FormulaC14H15F3N4O4
Molecular Weight360.29 g/mol
Exact Mass360.10
IUPAC Namepropan-2-yl 3-[[1-oxido-7-(trifluoromethoxy)-1,2,4-benzotriazin-1-ium-3-yl]amino]propanoate
SMILESCC(C)OC(=O)CCNc1nc2ccc(OC(F)(F)F)cc2[n+]([O-])n1
InChIInChI=1S/C14H15F3N4O4/c1-8(2)24-12(22)5-6-18-13-19-10-4-3-9(25-14(15,16)17)7-11(10)21(23)20-13/h3-4,7-8H,5-6H2,1-2H3,(H,18,19,20)
InChIKeyHEOHBTUFSJGNLV-UHFFFAOYSA-N
XLogP1.92
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[1-oxido-7-(trifluoromethoxy)-1,2,4-benzotriazin-1-ium-3-yl]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[1-oxido-7-(trifluoromethoxy)-1,2,4-benzotriazin-1-ium-3-yl]amino]propanoate (CID 164899181) is propan-2-yl 3-[[1-oxido-7-(trifluoromethoxy)-1,2,4-benzotriazin-1-ium-3-yl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[1-oxido-7-(trifluoromethoxy)-1,2,4-benzotriazin-1-ium-3-yl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[1-oxido-7-(trifluoromethoxy)-1,2,4-benzotriazin-1-ium-3-yl]amino]propanoate is CC(C)OC(=O)CCNc1nc2ccc(OC(F)(F)F)cc2[n+]([O-])n1.
What is the InChIKey of propan-2-yl 3-[[1-oxido-7-(trifluoromethoxy)-1,2,4-benzotriazin-1-ium-3-yl]amino]propanoate?
The InChIKey is HEOHBTUFSJGNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O4/c1-8(2)24-12(22)5-6-18-13-19-10-4-3-9(25-14(15,16)17)7-11(10)21(23)20-13/h3-4,7-8H,5-6H2,1-2H3,(H,18,19,20).
What are the key properties of propan-2-yl 3-[[1-oxido-7-(trifluoromethoxy)-1,2,4-benzotriazin-1-ium-3-yl]amino]propanoate?
propan-2-yl 3-[[1-oxido-7-(trifluoromethoxy)-1,2,4-benzotriazin-1-ium-3-yl]amino]propanoate has a molecular weight of 360.29 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[1-oxido-7-(trifluoromethoxy)-1,2,4-benzotriazin-1-ium-3-yl]amino]propanoate is sourced from PubChem (CID 164899181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).