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

• ChemBase ID: 45675
• Molecular Formular: C5H6Cl3NO2
• Molecular Mass: 218.46564
• Monoisotopic Mass: 216.94641148
• SMILES: C(C(=O)OC1CNC1)(Cl)(Cl)Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)OC1CNC1
• InChI: InChI=1S/C5H6Cl3NO2/c6-5(7,8)4(10)11-3-1-9-2-3/h3,9H,1-2H2
• InChIKey: YYAXCJMDIIVUGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidin-3-yl 2,2,2-trichloroacetate
• IUPAC Traditional name: azetidin-3-yl 2,2,2-trichloroacetate
• Synonyms: 3-Azetidinyl 2,2,2-trichloroacetate

Database IDs

• MDL Number: MFCD13559710
• PubChem SID: 162050438
• PubChem CID: 53409691

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5139471
• LogD (pH = 7.4): 0.19221409
• Log P: 1.1987755
• Molar Refractivity: 43.353 cm^3
• Polarizability: 17.354567 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false