1-aminooxyethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C16H15F6NO5 — CID 144889896

IUPAC1-aminooxyethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OC(C)ON)=C2
InChIInChI=1S/C16H15F6NO5/c1-3-8-4-10(27-16(20,21)22)5-9-6-11(14(24)25-7(2)28-23)13(15(17,18)19)26-12(8)9/h4-7,13H,3,23H2,1-2H3
InChIKeyWKNGNFUUTYSCDI-UHFFFAOYSA-N
MW415.29 g/mol
LogP3.63
Rot. Bonds5

About 1-aminooxyethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

1-aminooxyethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 144889896) has the molecular formula C16H15F6NO5 and a molecular weight of 415.29 g/mol. Its IUPAC name is 1-aminooxyethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name1-aminooxyethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID144889896
Molecular FormulaC16H15F6NO5
Molecular Weight415.29 g/mol
Exact Mass415.09
IUPAC Name1-aminooxyethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OC(C)ON)=C2
InChIInChI=1S/C16H15F6NO5/c1-3-8-4-10(27-16(20,21)22)5-9-6-11(14(24)25-7(2)28-23)13(15(17,18)19)26-12(8)9/h4-7,13H,3,23H2,1-2H3
InChIKeyWKNGNFUUTYSCDI-UHFFFAOYSA-N
XLogP3.63
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 154502126
1-(3-nitrooxybutoxycarbonyloxy)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182452
1-aminooxyethyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-8-(trihydroxymethyl)-2H-chromene-3-carboxylate;hydroxyazanium;methanol;pyrrolidine
CID 144890069
8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;pyridine
CID 87870468
3-nitrooxypropanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248637
aminooxymethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;formic acid;hydroxyazanium;pyrrolidine
CID 144889930
ethyl (2S)-8-methyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 138563884
2-nitrooxyethoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248615
2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699544
(1R)-N-benzyl-1-phenylethanamine;(2R)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11635490
4-nitrosooxybutanoyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 144889662
4-nitrosooxybutoxycarbonyloxymethyl (2S)-8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 118248654

Frequently Asked Questions

What is the IUPAC name of 1-aminooxyethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 1-aminooxyethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 144889896) is 1-aminooxyethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 1-aminooxyethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 1-aminooxyethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OC(C)ON)=C2.
What is the InChIKey of 1-aminooxyethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is WKNGNFUUTYSCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F6NO5/c1-3-8-4-10(27-16(20,21)22)5-9-6-11(14(24)25-7(2)28-23)13(15(17,18)19)26-12(8)9/h4-7,13H,3,23H2,1-2H3.
What are the key properties of 1-aminooxyethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
1-aminooxyethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 415.29 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminooxyethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 144889896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).