3-bromo-2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide

C18H9BrF5N3O4 — CID 167320448

IUPAC3-bromo-2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide
SMILESO=C(Nc1ccn[n+]([O-])c1)c1c(Oc2ccc(OC(F)(F)F)c(F)c2)ccc(Br)c1F
InChIInChI=1S/C18H9BrF5N3O4/c19-11-2-4-14(30-10-1-3-13(12(20)7-10)31-18(22,23)24)15(16(11)21)17(28)26-9-5-6-25-27(29)8-9/h1-8H,(H,26,28)
InChIKeyKKTOBKOVRWLROE-UHFFFAOYSA-N
MW506.18 g/mol
LogP4.70
Rot. Bonds5

About 3-bromo-2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide

3-bromo-2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide (PubChem CID 167320448) has the molecular formula C18H9BrF5N3O4 and a molecular weight of 506.18 g/mol. Its IUPAC name is 3-bromo-2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide.

Molecular Properties

Compound Name3-bromo-2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide
PubChem CID167320448
Molecular FormulaC18H9BrF5N3O4
Molecular Weight506.18 g/mol
Exact Mass504.97
IUPAC Name3-bromo-2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide
SMILESO=C(Nc1ccn[n+]([O-])c1)c1c(Oc2ccc(OC(F)(F)F)c(F)c2)ccc(Br)c1F
InChIInChI=1S/C18H9BrF5N3O4/c19-11-2-4-14(30-10-1-3-13(12(20)7-10)31-18(22,23)24)15(16(11)21)17(28)26-9-5-6-25-27(29)8-9/h1-8H,(H,26,28)
InChIKeyKKTOBKOVRWLROE-UHFFFAOYSA-N
XLogP4.70
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.18
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 167320496
2-fluoro-3-methyl-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170241447
3-fluoro-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]-2-methyl-N-(2-oxidopyridazin-2-ium-4-yl)pyridine-4-carboxamide
CID 170241430
2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
CID 137406797
4-[[2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridine-2-carboxamide
CID 137406338
N-(3-carbamoyl-4-fluorophenyl)-2,3-difluoro-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 137406357
6-bromo-N-(3-carbamoyl-4-fluorophenyl)-2-fluoro-3-methylbenzamide;bis(N-(3-carbamoyl-4-fluorophenyl)-2-fluoro-3-methyl-6-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]benzamide);6-(trifluoromethoxy)pyridin-3-ol
CID 160682986
2-fluoro-N-(1-hydroxypyridin-1-ium-4-yl)-4-(trifluoromethoxy)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170242253
N-(3-acetyl-4-aminophenyl)-6-[3-chloro-4-(trifluoromethoxy)phenoxy]-2-fluoro-3-(trifluoromethyl)benzamide
CID 142516919
4-[[6-[2-fluoro-4-(trifluoromethoxy)phenoxy]-2-methyl-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide
CID 167370757
N-(4-carbamoyl-3-fluorophenyl)-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzamide
CID 137406529
2-(3-fluoro-4-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)benzamide
CID 90466612

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide?
The IUPAC name of 3-bromo-2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide (CID 167320448) is 3-bromo-2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide.
What is the SMILES notation for 3-bromo-2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide?
The canonical SMILES for 3-bromo-2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide is O=C(Nc1ccn[n+]([O-])c1)c1c(Oc2ccc(OC(F)(F)F)c(F)c2)ccc(Br)c1F.
What is the InChIKey of 3-bromo-2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide?
The InChIKey is KKTOBKOVRWLROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9BrF5N3O4/c19-11-2-4-14(30-10-1-3-13(12(20)7-10)31-18(22,23)24)15(16(11)21)17(28)26-9-5-6-25-27(29)8-9/h1-8H,(H,26,28).
What are the key properties of 3-bromo-2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide?
3-bromo-2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide has a molecular weight of 506.18 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide is sourced from PubChem (CID 167320448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).