[N-acetylperoxy-3-(trifluoromethyl)anilino] butanoate

C13H14F3NO5 — CID 90994170

IUPAC[N-acetylperoxy-3-(trifluoromethyl)anilino] butanoate
SMILESCCCC(=O)ON(OOC(C)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO5/c1-3-5-12(19)20-17(22-21-9(2)18)11-7-4-6-10(8-11)13(14,15)16/h4,6-8H,3,5H2,1-2H3
InChIKeyIZIPZNGZKJKBIO-UHFFFAOYSA-N
MW321.25 g/mol
LogP3.18
Rot. Bonds6

About [N-acetylperoxy-3-(trifluoromethyl)anilino] butanoate

[N-acetylperoxy-3-(trifluoromethyl)anilino] butanoate (PubChem CID 90994170) has the molecular formula C13H14F3NO5 and a molecular weight of 321.25 g/mol. Its IUPAC name is [N-acetylperoxy-3-(trifluoromethyl)anilino] butanoate.

Molecular Properties

Compound Name[N-acetylperoxy-3-(trifluoromethyl)anilino] butanoate
PubChem CID90994170
Molecular FormulaC13H14F3NO5
Molecular Weight321.25 g/mol
Exact Mass321.08
IUPAC Name[N-acetylperoxy-3-(trifluoromethyl)anilino] butanoate
SMILESCCCC(=O)ON(OOC(C)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3NO5/c1-3-5-12(19)20-17(22-21-9(2)18)11-7-4-6-10(8-11)13(14,15)16/h4,6-8H,3,5H2,1-2H3
InChIKeyIZIPZNGZKJKBIO-UHFFFAOYSA-N
XLogP3.18
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 53.18
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 [N-acetylperoxy-3-(trifluoromethyl)anilino] butanoate?
The IUPAC name of [N-acetylperoxy-3-(trifluoromethyl)anilino] butanoate (CID 90994170) is [N-acetylperoxy-3-(trifluoromethyl)anilino] butanoate.
What is the SMILES notation for [N-acetylperoxy-3-(trifluoromethyl)anilino] butanoate?
The canonical SMILES for [N-acetylperoxy-3-(trifluoromethyl)anilino] butanoate is CCCC(=O)ON(OOC(C)=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [N-acetylperoxy-3-(trifluoromethyl)anilino] butanoate?
The InChIKey is IZIPZNGZKJKBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO5/c1-3-5-12(19)20-17(22-21-9(2)18)11-7-4-6-10(8-11)13(14,15)16/h4,6-8H,3,5H2,1-2H3.
What are the key properties of [N-acetylperoxy-3-(trifluoromethyl)anilino] butanoate?
[N-acetylperoxy-3-(trifluoromethyl)anilino] butanoate has a molecular weight of 321.25 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N-acetylperoxy-3-(trifluoromethyl)anilino] butanoate is sourced from PubChem (CID 90994170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).