azetidin-3-yl 2,2,2-trichloroacetate

C5H6Cl3NO2 — CID 53409691

IUPACazetidin-3-yl 2,2,2-trichloroacetate
SMILESO=C(OC1CNC1)C(Cl)(Cl)Cl
InChIInChI=1S/C5H6Cl3NO2/c6-5(7,8)4(10)11-3-1-9-2-3/h3,9H,1-2H2
InChIKeyYYAXCJMDIIVUGI-UHFFFAOYSA-N
MW218.47 g/mol
LogP0.87
Rot. Bonds1

About azetidin-3-yl 2,2,2-trichloroacetate

azetidin-3-yl 2,2,2-trichloroacetate (PubChem CID 53409691) has the molecular formula C5H6Cl3NO2 and a molecular weight of 218.47 g/mol. Its IUPAC name is azetidin-3-yl 2,2,2-trichloroacetate.

Molecular Properties

Compound Nameazetidin-3-yl 2,2,2-trichloroacetate
PubChem CID53409691
Molecular FormulaC5H6Cl3NO2
Molecular Weight218.47 g/mol
Exact Mass216.95
IUPAC Nameazetidin-3-yl 2,2,2-trichloroacetate
SMILESO=C(OC1CNC1)C(Cl)(Cl)Cl
InChIInChI=1S/C5H6Cl3NO2/c6-5(7,8)4(10)11-3-1-9-2-3/h3,9H,1-2H2
InChIKeyYYAXCJMDIIVUGI-UHFFFAOYSA-N
XLogP0.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.47
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl 2,2,2-trichloroacetate?
The IUPAC name of azetidin-3-yl 2,2,2-trichloroacetate (CID 53409691) is azetidin-3-yl 2,2,2-trichloroacetate.
What is the SMILES notation for azetidin-3-yl 2,2,2-trichloroacetate?
The canonical SMILES for azetidin-3-yl 2,2,2-trichloroacetate is O=C(OC1CNC1)C(Cl)(Cl)Cl.
What is the InChIKey of azetidin-3-yl 2,2,2-trichloroacetate?
The InChIKey is YYAXCJMDIIVUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl3NO2/c6-5(7,8)4(10)11-3-1-9-2-3/h3,9H,1-2H2.
What are the key properties of azetidin-3-yl 2,2,2-trichloroacetate?
azetidin-3-yl 2,2,2-trichloroacetate has a molecular weight of 218.47 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-yl 2,2,2-trichloroacetate is sourced from PubChem (CID 53409691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).