2,2,2-trichloro-N-(piperidin-4-yl)acetamide hydrochloride

• ChemBase ID: 45684
• Molecular Formular: C7H12Cl4N2O
• Molecular Mass: 281.99498
• Monoisotopic Mass: 279.97037373
• SMILES: C(C(=O)NC1CCNCC1)(Cl)(Cl)Cl.Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)NC1CCNCC1.Cl
• InChI: InChI=1S/C7H11Cl3N2O.ClH/c8-7(9,10)6(13)12-5-1-3-11-4-2-5;/h5,11H,1-4H2,(H,12,13);1H
• InChIKey: JJTPGLWUIJPIRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-N-(piperidin-4-yl)acetamide hydrochloride
• IUPAC Traditional name: 2,2,2-trichloro-N-(piperidin-4-yl)acetamide hydrochloride
• Synonyms: 2,2,2-Trichloro-N-(4-piperidinyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD13559719
• PubChem SID: 162050447
• PubChem CID: 56829482

CALCULATED PROPERTIES

• Acid pKa: 6.2549386
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3030517
• LogD (pH = 7.4): -0.5243532
• Log P: -0.49260256
• Molar Refractivity: 55.0336 cm^3
• Polarizability: 21.350729 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false