2-(piperidin-3-yl)ethyl 2,2,2-trichloroacetate hydrochloride

• ChemBase ID: 45679
• Molecular Formular: C9H15Cl4NO2
• Molecular Mass: 311.0329
• Monoisotopic Mass: 308.98568945
• SMILES: C(C(=O)OCCC1CNCCC1)(Cl)(Cl)Cl.Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)OCCC1CCCNC1.Cl
• InChI: InChI=1S/C9H14Cl3NO2.ClH/c10-9(11,12)8(14)15-5-3-7-2-1-4-13-6-7;/h7,13H,1-6H2;1H
• InChIKey: AEDOUJSISSPZQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-yl)ethyl 2,2,2-trichloroacetate hydrochloride
• IUPAC Traditional name: 2-(piperidin-3-yl)ethyl 2,2,2-trichloroacetate hydrochloride
• Synonyms: 2-(3-Piperidinyl)ethyl 2,2,2-trichloroacetate hydrochloride

Database IDs

• MDL Number: MFCD13559714
• PubChem SID: 162050442
• PubChem CID: 56829472

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0104578
• LogD (pH = 7.4): -0.6344074
• Log P: 2.2238643
• Molar Refractivity: 62.5028 cm^3
• Polarizability: 24.570734 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false