pyrrolidin-3-ylmethyl 2,2,2-trichloroacetate hydrochloride

• ChemBase ID: 45681
• Molecular Formular: C7H11Cl4NO2
• Molecular Mass: 282.97974
• Monoisotopic Mass: 280.95438932
• SMILES: C(C(=O)OCC1CNCC1)(Cl)(Cl)Cl.Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)OCC1CNCC1.Cl
• InChI: InChI=1S/C7H10Cl3NO2.ClH/c8-7(9,10)6(12)13-4-5-1-2-11-3-5;/h5,11H,1-4H2;1H
• InChIKey: YBQBJQWAPBGQQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-3-ylmethyl 2,2,2-trichloroacetate hydrochloride
• IUPAC Traditional name: pyrrolidin-3-ylmethyl 2,2,2-trichloroacetate hydrochloride
• Synonyms: 3-Pyrrolidinylmethyl 2,2,2-trichloroacetate hydrochloride

Database IDs

• MDL Number: MFCD13559716
• PubChem SID: 162050444
• PubChem CID: 56829476

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.864191
• LogD (pH = 7.4): -1.7573906
• Log P: 1.3762838
• Molar Refractivity: 53.202 cm^3
• Polarizability: 20.951729 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false