N-[2-[(3-chloro-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]-2,2,2-trifluoroacetamide

C11H8ClF3N4O3 — CID 86614278

IUPACN-[2-[(3-chloro-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCOc1ccc2nc(Cl)n[n+]([O-])c2c1)C(F)(F)F
InChIInChI=1S/C11H8ClF3N4O3/c12-10-17-7-2-1-6(5-8(7)19(21)18-10)22-4-3-16-9(20)11(13,14)15/h1-2,5H,3-4H2,(H,16,20)
InChIKeyRVUNNZLRQUNQMR-UHFFFAOYSA-N
MW336.66 g/mol
LogP0.97
Rot. Bonds4

About N-[2-[(3-chloro-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]-2,2,2-trifluoroacetamide

N-[2-[(3-chloro-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 86614278) has the molecular formula C11H8ClF3N4O3 and a molecular weight of 336.66 g/mol. Its IUPAC name is N-[2-[(3-chloro-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[(3-chloro-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]-2,2,2-trifluoroacetamide
PubChem CID86614278
Molecular FormulaC11H8ClF3N4O3
Molecular Weight336.66 g/mol
Exact Mass336.02
IUPAC NameN-[2-[(3-chloro-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCOc1ccc2nc(Cl)n[n+]([O-])c2c1)C(F)(F)F
InChIInChI=1S/C11H8ClF3N4O3/c12-10-17-7-2-1-6(5-8(7)19(21)18-10)22-4-3-16-9(20)11(13,14)15/h1-2,5H,3-4H2,(H,16,20)
InChIKeyRVUNNZLRQUNQMR-UHFFFAOYSA-N
XLogP0.97
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.66
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[2-[(3-chloro-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[(3-chloro-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]-2,2,2-trifluoroacetamide (CID 86614278) is N-[2-[(3-chloro-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[(3-chloro-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[(3-chloro-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]-2,2,2-trifluoroacetamide is O=C(NCCOc1ccc2nc(Cl)n[n+]([O-])c2c1)C(F)(F)F.
What is the InChIKey of N-[2-[(3-chloro-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is RVUNNZLRQUNQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N4O3/c12-10-17-7-2-1-6(5-8(7)19(21)18-10)22-4-3-16-9(20)11(13,14)15/h1-2,5H,3-4H2,(H,16,20).
What are the key properties of N-[2-[(3-chloro-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]-2,2,2-trifluoroacetamide?
N-[2-[(3-chloro-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 336.66 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chloro-1-oxido-1,2,4-benzotriazin-1-ium-7-yl)oxy]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86614278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).