[2-[methyl(oxolan-3-yl)amino]acetyl] 2,2,2-trifluoroethaneperoxoate

C9H12F3NO5 — CID 163286789

IUPAC[2-[methyl(oxolan-3-yl)amino]acetyl] 2,2,2-trifluoroethaneperoxoate
SMILESCN(CC(=O)OOC(=O)C(F)(F)F)C1CCOC1
InChIInChI=1S/C9H12F3NO5/c1-13(6-2-3-16-5-6)4-7(14)17-18-8(15)9(10,11)12/h6H,2-5H2,1H3
InChIKeyJTQKCGKCPOVYQS-UHFFFAOYSA-N
MW271.19 g/mol
LogP0.27
Rot. Bonds3

About [2-[methyl(oxolan-3-yl)amino]acetyl] 2,2,2-trifluoroethaneperoxoate

[2-[methyl(oxolan-3-yl)amino]acetyl] 2,2,2-trifluoroethaneperoxoate (PubChem CID 163286789) has the molecular formula C9H12F3NO5 and a molecular weight of 271.19 g/mol. Its IUPAC name is [2-[methyl(oxolan-3-yl)amino]acetyl] 2,2,2-trifluoroethaneperoxoate.

Molecular Properties

Compound Name[2-[methyl(oxolan-3-yl)amino]acetyl] 2,2,2-trifluoroethaneperoxoate
PubChem CID163286789
Molecular FormulaC9H12F3NO5
Molecular Weight271.19 g/mol
Exact Mass271.07
IUPAC Name[2-[methyl(oxolan-3-yl)amino]acetyl] 2,2,2-trifluoroethaneperoxoate
SMILESCN(CC(=O)OOC(=O)C(F)(F)F)C1CCOC1
InChIInChI=1S/C9H12F3NO5/c1-13(6-2-3-16-5-6)4-7(14)17-18-8(15)9(10,11)12/h6H,2-5H2,1H3
InChIKeyJTQKCGKCPOVYQS-UHFFFAOYSA-N
XLogP0.27
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl(oxolan-3-yl)amino]acetyl] 2,2,2-trifluoroethaneperoxoate?
The IUPAC name of [2-[methyl(oxolan-3-yl)amino]acetyl] 2,2,2-trifluoroethaneperoxoate (CID 163286789) is [2-[methyl(oxolan-3-yl)amino]acetyl] 2,2,2-trifluoroethaneperoxoate.
What is the SMILES notation for [2-[methyl(oxolan-3-yl)amino]acetyl] 2,2,2-trifluoroethaneperoxoate?
The canonical SMILES for [2-[methyl(oxolan-3-yl)amino]acetyl] 2,2,2-trifluoroethaneperoxoate is CN(CC(=O)OOC(=O)C(F)(F)F)C1CCOC1.
What is the InChIKey of [2-[methyl(oxolan-3-yl)amino]acetyl] 2,2,2-trifluoroethaneperoxoate?
The InChIKey is JTQKCGKCPOVYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO5/c1-13(6-2-3-16-5-6)4-7(14)17-18-8(15)9(10,11)12/h6H,2-5H2,1H3.
What are the key properties of [2-[methyl(oxolan-3-yl)amino]acetyl] 2,2,2-trifluoroethaneperoxoate?
[2-[methyl(oxolan-3-yl)amino]acetyl] 2,2,2-trifluoroethaneperoxoate has a molecular weight of 271.19 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(oxolan-3-yl)amino]acetyl] 2,2,2-trifluoroethaneperoxoate is sourced from PubChem (CID 163286789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).