aminooxymethyl 6-bromo-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;piperidin-3-ol

C18H26BrF3N3O9+ — CID 144890014

IUPACaminooxymethyl 6-bromo-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;piperidin-3-ol
SMILESNOCOC(=O)C1=Cc2cc(Br)cc(C(O)(O)O)c2OC1C(F)(F)F.OC1CCCNC1.[NH3+]O
InChIInChI=1S/C13H11BrF3NO7.C5H11NO.H4NO/c14-6-1-5-2-7(11(19)23-4-24-18)10(12(15,16)17)25-9(5)8(3-6)13(20,21)22;7-5-2-1-3-6-4-5;1-2/h1-3,10,20-22H,4,18H2;5-7H,1-4H2;2H,1H3/q;;+1
InChIKeyPTCHVFPJWSTYPM-UHFFFAOYSA-N
MW565.32 g/mol
LogP-1.02
Rot. Bonds4

About aminooxymethyl 6-bromo-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;piperidin-3-ol

aminooxymethyl 6-bromo-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;piperidin-3-ol (PubChem CID 144890014) has the molecular formula C18H26BrF3N3O9+ and a molecular weight of 565.32 g/mol. Its IUPAC name is aminooxymethyl 6-bromo-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;piperidin-3-ol.

Molecular Properties

Compound Nameaminooxymethyl 6-bromo-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;piperidin-3-ol
PubChem CID144890014
Molecular FormulaC18H26BrF3N3O9+
Molecular Weight565.32 g/mol
Exact Mass564.08
IUPAC Nameaminooxymethyl 6-bromo-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;piperidin-3-ol
SMILESNOCOC(=O)C1=Cc2cc(Br)cc(C(O)(O)O)c2OC1C(F)(F)F.OC1CCCNC1.[NH3+]O
InChIInChI=1S/C13H11BrF3NO7.C5H11NO.H4NO/c14-6-1-5-2-7(11(19)23-4-24-18)10(12(15,16)17)25-9(5)8(3-6)13(20,21)22;7-5-2-1-3-6-4-5;1-2/h1-3,10,20-22H,4,18H2;5-7H,1-4H2;2H,1H3/q;;+1
InChIKeyPTCHVFPJWSTYPM-UHFFFAOYSA-N
XLogP-1.02
TPSA211.60 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500565.32
LogP ≤ 5-1.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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'}

Analyze aminooxymethyl 6-bromo-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;piperidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

aminooxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;azetidine;hydroxyazanium
CID 144889751
aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethane;formic acid;hydroxyazanium;pyrrolidine
CID 144889798
aminooxymethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;formic acid;hydroxyazanium;pyrrolidine
CID 144889930
aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889799
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
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-(3-hydroxyazetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118239234
ethyl 8-fluoro-2-(trifluoromethyl)-6-trimethylsilyl-2H-chromene-3-carboxylate
CID 141319909
methyl 6,8-ditert-butyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 142970795
(1-acetyloxy-2-nitrooxyethyl) 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699845

Frequently Asked Questions

What is the IUPAC name of aminooxymethyl 6-bromo-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;piperidin-3-ol?
The IUPAC name of aminooxymethyl 6-bromo-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;piperidin-3-ol (CID 144890014) is aminooxymethyl 6-bromo-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;piperidin-3-ol.
What is the SMILES notation for aminooxymethyl 6-bromo-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;piperidin-3-ol?
The canonical SMILES for aminooxymethyl 6-bromo-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;piperidin-3-ol is NOCOC(=O)C1=Cc2cc(Br)cc(C(O)(O)O)c2OC1C(F)(F)F.OC1CCCNC1.[NH3+]O.
What is the InChIKey of aminooxymethyl 6-bromo-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;piperidin-3-ol?
The InChIKey is PTCHVFPJWSTYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO7.C5H11NO.H4NO/c14-6-1-5-2-7(11(19)23-4-24-18)10(12(15,16)17)25-9(5)8(3-6)13(20,21)22;7-5-2-1-3-6-4-5;1-2/h1-3,10,20-22H,4,18H2;5-7H,1-4H2;2H,1H3/q;;+1.
What are the key properties of aminooxymethyl 6-bromo-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;piperidin-3-ol?
aminooxymethyl 6-bromo-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;piperidin-3-ol has a molecular weight of 565.32 g/mol, XLogP of -1.02, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for aminooxymethyl 6-bromo-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;piperidin-3-ol is sourced from PubChem (CID 144890014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).