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'}

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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).