1-aminooxyethyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine

C20H30F6N3O10+ — CID 144890069

IUPAC1-aminooxyethyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine
SMILESC1CCNC1.CC(ON)OC(=O)C1=Cc2cc(OC(F)(F)F)cc(C(O)(O)O)c2OC1C(F)(F)F.CO.[NH3+]O
InChIInChI=1S/C15H13F6NO8.C4H9N.CH4O.H4NO/c1-5(30-22)27-12(23)8-3-6-2-7(29-15(19,20)21)4-9(14(24,25)26)10(6)28-11(8)13(16,17)18;1-2-4-5-3-1;2*1-2/h2-5,11,24-26H,22H2,1H3;5H,1-4H2;2*2H,1H3/q;;;+1
InChIKeyTWFWNIJCQLFEFW-UHFFFAOYSA-N
MW586.46 g/mol
LogP-0.25
Rot. Bonds5

About 1-aminooxyethyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine

1-aminooxyethyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine (PubChem CID 144890069) has the molecular formula C20H30F6N3O10+ and a molecular weight of 586.46 g/mol. Its IUPAC name is 1-aminooxyethyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine.

Molecular Properties

Compound Name1-aminooxyethyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine
PubChem CID144890069
Molecular FormulaC20H30F6N3O10+
Molecular Weight586.46 g/mol
Exact Mass586.18
IUPAC Name1-aminooxyethyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine
SMILESC1CCNC1.CC(ON)OC(=O)C1=Cc2cc(OC(F)(F)F)cc(C(O)(O)O)c2OC1C(F)(F)F.CO.[NH3+]O
InChIInChI=1S/C15H13F6NO8.C4H9N.CH4O.H4NO/c1-5(30-22)27-12(23)8-3-6-2-7(29-15(19,20)21)4-9(14(24,25)26)10(6)28-11(8)13(16,17)18;1-2-4-5-3-1;2*1-2/h2-5,11,24-26H,22H2,1H3;5H,1-4H2;2*2H,1H3/q;;;+1
InChIKeyTWFWNIJCQLFEFW-UHFFFAOYSA-N
XLogP-0.25
TPSA220.83 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.46
LogP ≤ 5-0.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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

1-aminooxyethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889896
aminooxymethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;formic acid;hydroxyazanium;pyrrolidine
CID 144889930
aminooxymethyl 6-bromo-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;piperidin-3-ol
CID 144890014
methyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154502126
ethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 138563884
1-(3-nitrooxybutoxycarbonyloxy)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182452
1-(3-nitrooxypropoxycarbonyloxy)ethyl 8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182066
aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethane;formic acid;hydroxyazanium;pyrrolidine
CID 144889798
1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate
CID 144889964
aminooxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;azetidine;hydroxyazanium
CID 144889751
8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;pyridine
CID 87870468
1-aminooxyethyl 6-chloro-2-(trifluoromethyl)-5,7-bis(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;2-(methylamino)acetic acid
CID 144889975

Frequently Asked Questions

What is the IUPAC name of 1-aminooxyethyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine?
The IUPAC name of 1-aminooxyethyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine (CID 144890069) is 1-aminooxyethyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine.
What is the SMILES notation for 1-aminooxyethyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine?
The canonical SMILES for 1-aminooxyethyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine is C1CCNC1.CC(ON)OC(=O)C1=Cc2cc(OC(F)(F)F)cc(C(O)(O)O)c2OC1C(F)(F)F.CO.[NH3+]O.
What is the InChIKey of 1-aminooxyethyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine?
The InChIKey is TWFWNIJCQLFEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F6NO8.C4H9N.CH4O.H4NO/c1-5(30-22)27-12(23)8-3-6-2-7(29-15(19,20)21)4-9(14(24,25)26)10(6)28-11(8)13(16,17)18;1-2-4-5-3-1;2*1-2/h2-5,11,24-26H,22H2,1H3;5H,1-4H2;2*2H,1H3/q;;;+1.
What are the key properties of 1-aminooxyethyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine?
1-aminooxyethyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine has a molecular weight of 586.46 g/mol, XLogP of -0.25, 5 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminooxyethyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine is sourced from PubChem (CID 144890069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).