aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethane;formic acid;hydroxyazanium;pyrrolidine

C19H29Cl2F3N3O7+ — CID 144889798

IUPACaminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethane;formic acid;hydroxyazanium;pyrrolidine
SMILESC1CCNC1.CC.NOCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F.O=CO.[NH3+]O
InChIInChI=1S/C12H8Cl2F3NO4.C4H9N.C2H6.CH2O2.H4NO/c13-6-1-5-2-7(11(19)20-4-21-18)10(12(15,16)17)22-9(5)8(14)3-6;1-2-4-5-3-1;1-2;2-1-3;1-2/h1-3,10H,4,18H2;5H,1-4H2;1-2H3;1H,(H,2,3);2H,1H3/q;;;;+1
InChIKeySZCIXTXCMIARNT-UHFFFAOYSA-N
MW539.36 g/mol
LogP2.81
Rot. Bonds3

About aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethane;formic acid;hydroxyazanium;pyrrolidine

aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethane;formic acid;hydroxyazanium;pyrrolidine (PubChem CID 144889798) has the molecular formula C19H29Cl2F3N3O7+ and a molecular weight of 539.36 g/mol. Its IUPAC name is aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethane;formic acid;hydroxyazanium;pyrrolidine.

Molecular Properties

Compound Nameaminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethane;formic acid;hydroxyazanium;pyrrolidine
PubChem CID144889798
Molecular FormulaC19H29Cl2F3N3O7+
Molecular Weight539.36 g/mol
Exact Mass538.13
IUPAC Nameaminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethane;formic acid;hydroxyazanium;pyrrolidine
SMILESC1CCNC1.CC.NOCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F.O=CO.[NH3+]O
InChIInChI=1S/C12H8Cl2F3NO4.C4H9N.C2H6.CH2O2.H4NO/c13-6-1-5-2-7(11(19)20-4-21-18)10(12(15,16)17)22-9(5)8(14)3-6;1-2-4-5-3-1;1-2;2-1-3;1-2/h1-3,10H,4,18H2;5H,1-4H2;1-2H3;1H,(H,2,3);2H,1H3/q;;;;+1
InChIKeySZCIXTXCMIARNT-UHFFFAOYSA-N
XLogP2.81
TPSA167.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.36
LogP ≤ 52.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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
CID 144889799
aminooxymethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;formic acid;hydroxyazanium;pyrrolidine
CID 144889930
aminooxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;azetidine;hydroxyazanium
CID 144889751
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
aminooxymethyl 6-bromo-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;piperidin-3-ol
CID 144890014
6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 20601613
1,3-dihydroperoxypropan-2-yl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 162618930
4-nitrooxybutan-2-yloxycarbonyloxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182419
1-aminooxyethyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine
CID 144890069
[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]diazenyl]oxymethyl (2S)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154373500
ethyl 6-chloro-8-[2-(4-methylphenyl)ethynyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934696

Frequently Asked Questions

What is the IUPAC name of aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethane;formic acid;hydroxyazanium;pyrrolidine?
The IUPAC name of aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethane;formic acid;hydroxyazanium;pyrrolidine (CID 144889798) is aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethane;formic acid;hydroxyazanium;pyrrolidine.
What is the SMILES notation for aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethane;formic acid;hydroxyazanium;pyrrolidine?
The canonical SMILES for aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethane;formic acid;hydroxyazanium;pyrrolidine is C1CCNC1.CC.NOCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F.O=CO.[NH3+]O.
What is the InChIKey of aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethane;formic acid;hydroxyazanium;pyrrolidine?
The InChIKey is SZCIXTXCMIARNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3NO4.C4H9N.C2H6.CH2O2.H4NO/c13-6-1-5-2-7(11(19)20-4-21-18)10(12(15,16)17)22-9(5)8(14)3-6;1-2-4-5-3-1;1-2;2-1-3;1-2/h1-3,10H,4,18H2;5H,1-4H2;1-2H3;1H,(H,2,3);2H,1H3/q;;;;+1.
What are the key properties of aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethane;formic acid;hydroxyazanium;pyrrolidine?
aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethane;formic acid;hydroxyazanium;pyrrolidine has a molecular weight of 539.36 g/mol, XLogP of 2.81, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for aminooxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate;ethane;formic acid;hydroxyazanium;pyrrolidine is sourced from PubChem (CID 144889798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).