piperidin-3-ylmethyl 2,2,2-trichloroacetate hydrochloride

• ChemBase ID: 45676
• Molecular Formular: C8H13Cl4NO2
• Molecular Mass: 297.00632
• Monoisotopic Mass: 294.97003938
• SMILES: C(C(=O)OCC1CNCCC1)(Cl)(Cl)Cl.Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)OCC1CCCNC1.Cl
• InChI: InChI=1S/C8H12Cl3NO2.ClH/c9-8(10,11)7(13)14-5-6-2-1-3-12-4-6;/h6,12H,1-5H2;1H
• InChIKey: XMCXEQJUPXMJFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-3-ylmethyl 2,2,2-trichloroacetate hydrochloride
• IUPAC Traditional name: piperidin-3-ylmethyl 2,2,2-trichloroacetate hydrochloride
• Synonyms: 3-Piperidinylmethyl 2,2,2-trichloroacetate hydrochloride

Database IDs

• MDL Number: MFCD13559711
• PubChem SID: 162050439
• PubChem CID: 56829466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4083546
• LogD (pH = 7.4): -0.89283085
• Log P: 1.8208524
• Molar Refractivity: 57.803 cm^3
• Polarizability: 22.758991 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