2-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)ethanamine oxide

C7H10F3NO5S — CID 163681992

IUPAC2-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)ethanamine oxide
SMILESC=C(C)C(=O)OCC[NH+]([O-])S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO5S/c1-5(2)6(12)16-4-3-11(13)17(14,15)7(8,9)10/h11H,1,3-4H2,2H3
InChIKeyJLPCDUBZSMETBL-UHFFFAOYSA-N
MW277.22 g/mol
LogP-0.66
Rot. Bonds5

About 2-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)ethanamine oxide

2-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)ethanamine oxide (PubChem CID 163681992) has the molecular formula C7H10F3NO5S and a molecular weight of 277.22 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)ethanamine oxide.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)ethanamine oxide
PubChem CID163681992
Molecular FormulaC7H10F3NO5S
Molecular Weight277.22 g/mol
Exact Mass277.02
IUPAC Name2-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)ethanamine oxide
SMILESC=C(C)C(=O)OCC[NH+]([O-])S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO5S/c1-5(2)6(12)16-4-3-11(13)17(14,15)7(8,9)10/h11H,1,3-4H2,2H3
InChIKeyJLPCDUBZSMETBL-UHFFFAOYSA-N
XLogP-0.66
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 2-methylprop-2-enoate sulfate
CID 20566074
2-(3,3,3-trifluoropropoxy)ethyl 2-methylprop-2-enoate
CID 121324189
2-(trifluoromethylsulfonylsulfamoyl)ethyl 2-methylprop-2-enoate
CID 88911957
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propyl sulfate
CID 87507066
diethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;trifluoromethanesulfonate
CID 159178640
1,1,1,3,3,3-hexafluoro-2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]propan-2-olate
CID 162509327
2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)amino]ethyl 2-methylprop-2-enoate
CID 87903552
3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate
CID 58364089
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 2-methylprop-2-enoate
CID 58535870
hydrogen sulfate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 53470662

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)ethanamine oxide?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)ethanamine oxide (CID 163681992) is 2-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)ethanamine oxide.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)ethanamine oxide?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)ethanamine oxide is C=C(C)C(=O)OCC[NH+]([O-])S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)ethanamine oxide?
The InChIKey is JLPCDUBZSMETBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO5S/c1-5(2)6(12)16-4-3-11(13)17(14,15)7(8,9)10/h11H,1,3-4H2,2H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)ethanamine oxide?
2-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)ethanamine oxide has a molecular weight of 277.22 g/mol, XLogP of -0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)ethanamine oxide is sourced from PubChem (CID 163681992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).