N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]-2-hydroxyethanamine oxide

C13H18FNO4 — CID 102380672

IUPACN-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]-2-hydroxyethanamine oxide
SMILESCC(=O)OCC[N+]([O-])(CCO)Cc1ccccc1F
InChIInChI=1S/C13H18FNO4/c1-11(17)19-9-7-15(18,6-8-16)10-12-4-2-3-5-13(12)14/h2-5,16H,6-10H2,1H3
InChIKeyZYDFJRZWEHCYPP-UHFFFAOYSA-N
MW271.29 g/mol
LogP1.20
Rot. Bonds7

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

N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]-2-hydroxyethanamine oxide (PubChem CID 102380672) has the molecular formula C13H18FNO4 and a molecular weight of 271.29 g/mol. Its IUPAC name is N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]-2-hydroxyethanamine oxide.

Molecular Properties

Compound NameN-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]-2-hydroxyethanamine oxide
PubChem CID102380672
Molecular FormulaC13H18FNO4
Molecular Weight271.29 g/mol
Exact Mass271.12
IUPAC NameN-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]-2-hydroxyethanamine oxide
SMILESCC(=O)OCC[N+]([O-])(CCO)Cc1ccccc1F
InChIInChI=1S/C13H18FNO4/c1-11(17)19-9-7-15(18,6-8-16)10-12-4-2-3-5-13(12)14/h2-5,16H,6-10H2,1H3
InChIKeyZYDFJRZWEHCYPP-UHFFFAOYSA-N
XLogP1.20
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]-2-hydroxyethanamine oxide?
The IUPAC name of N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]-2-hydroxyethanamine oxide (CID 102380672) is N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]-2-hydroxyethanamine oxide.
What is the SMILES notation for N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]-2-hydroxyethanamine oxide?
The canonical SMILES for N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]-2-hydroxyethanamine oxide is CC(=O)OCC[N+]([O-])(CCO)Cc1ccccc1F.
What is the InChIKey of N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]-2-hydroxyethanamine oxide?
The InChIKey is ZYDFJRZWEHCYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4/c1-11(17)19-9-7-15(18,6-8-16)10-12-4-2-3-5-13(12)14/h2-5,16H,6-10H2,1H3.
What are the key properties of N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]-2-hydroxyethanamine oxide?
N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]-2-hydroxyethanamine oxide has a molecular weight of 271.29 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]-2-hydroxyethanamine oxide is sourced from PubChem (CID 102380672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).