N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide

C17H19BrF3N3O5 — CID 144889792

IUPACN-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide
SMILESCc1cc(Br)cc2c1OC(C(F)(F)F)C(C(=O)OCON[N+](C)([O-])N1CCC1)=C2
InChIInChI=1S/C17H19BrF3N3O5/c1-10-6-12(18)7-11-8-13(15(17(19,20)21)29-14(10)11)16(25)27-9-28-22-24(2,26)23-4-3-5-23/h6-8,15,22H,3-5,9H2,1-2H3
InChIKeyJRPKHNQPRCBCCE-UHFFFAOYSA-N
MW482.25 g/mol
LogP2.97
Rot. Bonds6

About N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide

N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide (PubChem CID 144889792) has the molecular formula C17H19BrF3N3O5 and a molecular weight of 482.25 g/mol. Its IUPAC name is N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide.

Molecular Properties

Compound NameN-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide
PubChem CID144889792
Molecular FormulaC17H19BrF3N3O5
Molecular Weight482.25 g/mol
Exact Mass481.05
IUPAC NameN-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide
SMILESCc1cc(Br)cc2c1OC(C(F)(F)F)C(C(=O)OCON[N+](C)([O-])N1CCC1)=C2
InChIInChI=1S/C17H19BrF3N3O5/c1-10-6-12(18)7-11-8-13(15(17(19,20)21)29-14(10)11)16(25)27-9-28-22-24(2,26)23-4-3-5-23/h6-8,15,22H,3-5,9H2,1-2H3
InChIKeyJRPKHNQPRCBCCE-UHFFFAOYSA-N
XLogP2.97
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.25
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

azetidin-1-yl-[[6-bromo-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
CID 118238504
6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934890
2-nitrooxypropoxycarbonyloxymethyl (2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699686
(1-acetyloxy-2-nitrooxyethyl) 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699845
[2-[(2S)-6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxy-3-nitrooxypropoxy]-hydroxy-oxoazanium
CID 149377247
aminooxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;azetidine;hydroxyazanium
CID 144889751
ethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 138563884
[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]diazenyl]oxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154373500
azetidin-1-yl-oxido-[[6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]azanium
CID 118238531
(2-nitrooxyacetyl)oxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699665
(2-nitrooxyacetyl)oxymethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699555
(3-hydroxyazetidin-1-yl)-[[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
CID 154312112

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide?
The IUPAC name of N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide (CID 144889792) is N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide.
What is the SMILES notation for N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide?
The canonical SMILES for N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide is Cc1cc(Br)cc2c1OC(C(F)(F)F)C(C(=O)OCON[N+](C)([O-])N1CCC1)=C2.
What is the InChIKey of N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide?
The InChIKey is JRPKHNQPRCBCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF3N3O5/c1-10-6-12(18)7-11-8-13(15(17(19,20)21)29-14(10)11)16(25)27-9-28-22-24(2,26)23-4-3-5-23/h6-8,15,22H,3-5,9H2,1-2H3.
What are the key properties of N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide?
N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide has a molecular weight of 482.25 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyamino]-N-methylazetidin-1-amine oxide is sourced from PubChem (CID 144889792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).