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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Related Compounds

pyrrolidin-3-yl 2,2,2-trichloroacetate;hydrochloride
CID 56829478
methyl (2S,4R)-4-(2,2,2-trichloroacetyl)oxypyrrolidine-2-carboxylate;hydrochloride
CID 126969412
[(2R,3S)-3-(2,2,2-trichloroacetyl)oxy-1,4-dioxan-2-yl] 2,2,2-trichloroacetate
CID 2318862
azepan-3-yl 2,2-dimethylpropanoate
CID 174683431
azetidin-3-yl N-ethylcarbamate
CID 79338252
azetidin-3-yl N-(2-hydroxy-2-methylpropyl)carbamate
CID 126580724
piperidin-4-yl 2,2-dimethylpropanoate;hydrochloride
CID 175355615
pyrrolidin-3-ylmethyl 2,2,2-trichloroacetate;hydrochloride
CID 56829476
[(3R)-pyrrolidin-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 10613945
2-[(3S)-piperidin-3-yl]ethyl 2,2,2-trichloroacetate
CID 86319491
6-azaspiro[3.4]octan-2-yl 2,2,2-trifluoroacetate
CID 155670355
[(3R)-pyrrolidin-3-yl] carbamate;hydrochloride
CID 67938211

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).