1-(4-aminopiperidin-1-yl)-3,3,3-trifluoropropan-1-one hydrochloride

• ChemBase ID: 268653
• Molecular Formular: C8H14ClF3N2O
• Molecular Mass: 246.6577696
• Monoisotopic Mass: 246.07467542
• SMILES: C(=O)(N1CCC(CC1)N)CC(F)(F)F.Cl
• Canonical SMILES: NC1CCN(CC1)C(=O)CC(F)(F)F.Cl
• InChI: InChI=1S/C8H13F3N2O.ClH/c9-8(10,11)5-7(14)13-3-1-6(12)2-4-13;/h6H,1-5,12H2;1H
• InChIKey: IIDMQECYYWFWEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopiperidin-1-yl)-3,3,3-trifluoropropan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-aminopiperidin-1-yl)-3,3,3-trifluoropropan-1-one hydrochloride
• Synonyms: 1-(4-aminopiperidin-1-yl)-3,3,3-trifluoropropan-1-one hydrochloride

Database IDs

• MDL Number: MFCD16622171
• PubChem SID: 164324563
• PubChem CID: 47003381

CALCULATED PROPERTIES

• Acid pKa: 10.920897
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3246193
• LogD (pH = 7.4): -2.7557366
• Log P: -0.65192413
• Molar Refractivity: 45.2005 cm^3
• Polarizability: 16.950386 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): -1.213

Product Information

• Purity: 95%