aminooxymethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;formic acid;hydroxyazanium;pyrrolidine

C20H28F6N3O8+ — CID 144889930

IUPACaminooxymethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;formic acid;hydroxyazanium;pyrrolidine
SMILESC1CCNC1.CCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OCON)=C2.O=CO.[NH3+]O
InChIInChI=1S/C15H13F6NO5.C4H9N.CH2O2.H4NO/c1-2-7-3-9(27-15(19,20)21)4-8-5-10(13(23)24-6-25-22)12(14(16,17)18)26-11(7)8;1-2-4-5-3-1;2-1-3;1-2/h3-5,12H,2,6,22H2,1H3;5H,1-4H2;1H,(H,2,3);2H,1H3/q;;;+1
InChIKeyQLHWOWRNYGYMCH-UHFFFAOYSA-N
MW552.45 g/mol
LogP1.93
Rot. Bonds5

About aminooxymethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;formic acid;hydroxyazanium;pyrrolidine

aminooxymethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;formic acid;hydroxyazanium;pyrrolidine (PubChem CID 144889930) has the molecular formula C20H28F6N3O8+ and a molecular weight of 552.45 g/mol. Its IUPAC name is aminooxymethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;formic acid;hydroxyazanium;pyrrolidine.

Molecular Properties

Compound Nameaminooxymethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;formic acid;hydroxyazanium;pyrrolidine
PubChem CID144889930
Molecular FormulaC20H28F6N3O8+
Molecular Weight552.45 g/mol
Exact Mass552.18
IUPAC Nameaminooxymethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;formic acid;hydroxyazanium;pyrrolidine
SMILESC1CCNC1.CCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OCON)=C2.O=CO.[NH3+]O
InChIInChI=1S/C15H13F6NO5.C4H9N.CH2O2.H4NO/c1-2-7-3-9(27-15(19,20)21)4-8-5-10(13(23)24-6-25-22)12(14(16,17)18)26-11(7)8;1-2-4-5-3-1;2-1-3;1-2/h3-5,12H,2,6,22H2,1H3;5H,1-4H2;1H,(H,2,3);2H,1H3/q;;;+1
InChIKeyQLHWOWRNYGYMCH-UHFFFAOYSA-N
XLogP1.93
TPSA177.21 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.45
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethane;formic acid;hydroxyazanium;pyrrolidine
CID 144889798
aminooxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;azetidine;hydroxyazanium
CID 144889751
methyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154502126
1-aminooxyethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889896
1-aminooxyethyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine
CID 144890069
3-nitrooxypropanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248637
2-nitrooxyethoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248615
4-nitrosooxybutoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248654
4-nitrosooxybutanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889662
ethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 138563884
2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699544
8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;pyridine
CID 87870468

Frequently Asked Questions

What is the IUPAC name of aminooxymethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;formic acid;hydroxyazanium;pyrrolidine?
The IUPAC name of aminooxymethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;formic acid;hydroxyazanium;pyrrolidine (CID 144889930) is aminooxymethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;formic acid;hydroxyazanium;pyrrolidine.
What is the SMILES notation for aminooxymethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;formic acid;hydroxyazanium;pyrrolidine?
The canonical SMILES for aminooxymethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;formic acid;hydroxyazanium;pyrrolidine is C1CCNC1.CCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OCON)=C2.O=CO.[NH3+]O.
What is the InChIKey of aminooxymethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;formic acid;hydroxyazanium;pyrrolidine?
The InChIKey is QLHWOWRNYGYMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F6NO5.C4H9N.CH2O2.H4NO/c1-2-7-3-9(27-15(19,20)21)4-8-5-10(13(23)24-6-25-22)12(14(16,17)18)26-11(7)8;1-2-4-5-3-1;2-1-3;1-2/h3-5,12H,2,6,22H2,1H3;5H,1-4H2;1H,(H,2,3);2H,1H3/q;;;+1.
What are the key properties of aminooxymethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;formic acid;hydroxyazanium;pyrrolidine?
aminooxymethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;formic acid;hydroxyazanium;pyrrolidine has a molecular weight of 552.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aminooxymethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;formic acid;hydroxyazanium;pyrrolidine is sourced from PubChem (CID 144889930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).