azetidin-1-yl-[[6-bromo-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium

C16H15BrF3N3O5 — CID 118238504

IUPACazetidin-1-yl-[[6-bromo-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
SMILES[2H]C([2H])([2H])c1cc(Br)cc2c1OC(C(F)(F)F)C(C(=O)OCON=[N+]([O-])N1CCC1)=C2
InChIInChI=1S/C16H15BrF3N3O5/c1-9-5-11(17)6-10-7-12(14(16(18,19)20)28-13(9)10)15(24)26-8-27-21-23(25)22-3-2-4-22/h5-7,14H,2-4,8H2,1H3/i1D3
InChIKeyHFFXVKNRZDGTRI-FIBGUPNXSA-N
MW469.23 g/mol
LogP3.48
Rot. Bonds6

About azetidin-1-yl-[[6-bromo-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium

azetidin-1-yl-[[6-bromo-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium (PubChem CID 118238504) has the molecular formula C16H15BrF3N3O5 and a molecular weight of 469.23 g/mol. Its IUPAC name is azetidin-1-yl-[[6-bromo-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium.

Molecular Properties

Compound Nameazetidin-1-yl-[[6-bromo-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
PubChem CID118238504
Molecular FormulaC16H15BrF3N3O5
Molecular Weight469.23 g/mol
Exact Mass468.03
IUPAC Nameazetidin-1-yl-[[6-bromo-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
SMILES[2H]C([2H])([2H])c1cc(Br)cc2c1OC(C(F)(F)F)C(C(=O)OCON=[N+]([O-])N1CCC1)=C2
InChIInChI=1S/C16H15BrF3N3O5/c1-9-5-11(17)6-10-7-12(14(16(18,19)20)28-13(9)10)15(24)26-8-27-21-23(25)22-3-2-4-22/h5-7,14H,2-4,8H2,1H3/i1D3
InChIKeyHFFXVKNRZDGTRI-FIBGUPNXSA-N
XLogP3.48
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.23
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

azetidin-1-yl-oxido-[[6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]azanium
CID 118238531
azetidin-1-yl-[[6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
CID 154261662
(Z)-azetidin-1-yl-[[(2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
CID 144889819
(3-hydroxyazetidin-1-yl)-[[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
CID 154312112
N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide
CID 144889792
2-nitrooxypropoxycarbonyloxymethyl (2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699686
(Z)-[(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino-(4-carboxypiperidin-1-yl)-oxidoazanium
CID 172959923
6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934890
[2-[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-nitrooxypropoxy]-hydroxy-oxoazanium
CID 149377247
(1-acetyloxy-2-nitrooxyethyl) 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699845
1,3-dinitrooxypropan-2-yl (2S)-6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889722
[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]diazenyl]oxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154373500

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[[6-bromo-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium?
The IUPAC name of azetidin-1-yl-[[6-bromo-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium (CID 118238504) is azetidin-1-yl-[[6-bromo-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium.
What is the SMILES notation for azetidin-1-yl-[[6-bromo-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium?
The canonical SMILES for azetidin-1-yl-[[6-bromo-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium is [2H]C([2H])([2H])c1cc(Br)cc2c1OC(C(F)(F)F)C(C(=O)OCON=[N+]([O-])N1CCC1)=C2.
What is the InChIKey of azetidin-1-yl-[[6-bromo-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium?
The InChIKey is HFFXVKNRZDGTRI-FIBGUPNXSA-N. The full InChI is InChI=1S/C16H15BrF3N3O5/c1-9-5-11(17)6-10-7-12(14(16(18,19)20)28-13(9)10)15(24)26-8-27-21-23(25)22-3-2-4-22/h5-7,14H,2-4,8H2,1H3/i1D3.
What are the key properties of azetidin-1-yl-[[6-bromo-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium?
azetidin-1-yl-[[6-bromo-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium has a molecular weight of 469.23 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[[6-bromo-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium is sourced from PubChem (CID 118238504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).