2-acetyloxy-N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]ethanamine oxide

C15H20FNO5 — CID 134884527

IUPAC2-acetyloxy-N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]ethanamine oxide
SMILESCC(=O)OCC[N+]([O-])(CCOC(C)=O)Cc1ccccc1F
InChIInChI=1S/C15H20FNO5/c1-12(18)21-9-7-17(20,8-10-22-13(2)19)11-14-5-3-4-6-15(14)16/h3-6H,7-11H2,1-2H3
InChIKeyMNSPFXDJHNBROE-UHFFFAOYSA-N
MW313.33 g/mol
LogP1.77
Rot. Bonds8

About 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]ethanamine oxide

2-acetyloxy-N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]ethanamine oxide (PubChem CID 134884527) has the molecular formula C15H20FNO5 and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]ethanamine oxide.

Molecular Properties

Compound Name2-acetyloxy-N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]ethanamine oxide
PubChem CID134884527
Molecular FormulaC15H20FNO5
Molecular Weight313.33 g/mol
Exact Mass313.13
IUPAC Name2-acetyloxy-N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]ethanamine oxide
SMILESCC(=O)OCC[N+]([O-])(CCOC(C)=O)Cc1ccccc1F
InChIInChI=1S/C15H20FNO5/c1-12(18)21-9-7-17(20,8-10-22-13(2)19)11-14-5-3-4-6-15(14)16/h3-6H,7-11H2,1-2H3
InChIKeyMNSPFXDJHNBROE-UHFFFAOYSA-N
XLogP1.77
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]ethanamine oxide?
The IUPAC name of 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]ethanamine oxide (CID 134884527) is 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]ethanamine oxide.
What is the SMILES notation for 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]ethanamine oxide?
The canonical SMILES for 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]ethanamine oxide is CC(=O)OCC[N+]([O-])(CCOC(C)=O)Cc1ccccc1F.
What is the InChIKey of 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]ethanamine oxide?
The InChIKey is MNSPFXDJHNBROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO5/c1-12(18)21-9-7-17(20,8-10-22-13(2)19)11-14-5-3-4-6-15(14)16/h3-6H,7-11H2,1-2H3.
What are the key properties of 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]ethanamine oxide?
2-acetyloxy-N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]ethanamine oxide has a molecular weight of 313.33 g/mol, XLogP of 1.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]ethanamine oxide is sourced from PubChem (CID 134884527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).