[3-(ethoxyamino)azetidin-1-yl] 2,2,2-trifluoroacetate

C7H11F3N2O3 — CID 146314061

IUPAC[3-(ethoxyamino)azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESCCONC1CN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C7H11F3N2O3/c1-2-14-11-5-3-12(4-5)15-6(13)7(8,9)10/h5,11H,2-4H2,1H3
InChIKeyIIQNAPXTTUWNBG-UHFFFAOYSA-N
MW228.17 g/mol
LogP0.23
Rot. Bonds4

About [3-(ethoxyamino)azetidin-1-yl] 2,2,2-trifluoroacetate

[3-(ethoxyamino)azetidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 146314061) has the molecular formula C7H11F3N2O3 and a molecular weight of 228.17 g/mol. Its IUPAC name is [3-(ethoxyamino)azetidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-(ethoxyamino)azetidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID146314061
Molecular FormulaC7H11F3N2O3
Molecular Weight228.17 g/mol
Exact Mass228.07
IUPAC Name[3-(ethoxyamino)azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESCCONC1CN(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C7H11F3N2O3/c1-2-14-11-5-3-12(4-5)15-6(13)7(8,9)10/h5,11H,2-4H2,1H3
InChIKeyIIQNAPXTTUWNBG-UHFFFAOYSA-N
XLogP0.23
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(ethoxyamino)azetidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-(ethoxyamino)azetidin-1-yl] 2,2,2-trifluoroacetate (CID 146314061) is [3-(ethoxyamino)azetidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-(ethoxyamino)azetidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-(ethoxyamino)azetidin-1-yl] 2,2,2-trifluoroacetate is CCONC1CN(OC(=O)C(F)(F)F)C1.
What is the InChIKey of [3-(ethoxyamino)azetidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is IIQNAPXTTUWNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O3/c1-2-14-11-5-3-12(4-5)15-6(13)7(8,9)10/h5,11H,2-4H2,1H3.
What are the key properties of [3-(ethoxyamino)azetidin-1-yl] 2,2,2-trifluoroacetate?
[3-(ethoxyamino)azetidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 228.17 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethoxyamino)azetidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146314061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).