1-[4-(aminomethyl)piperidin-1-yl]-2,2,2-trifluoroethan-1-one hydrochloride

• ChemBase ID: 283158
• Molecular Formular: C8H14ClF3N2O
• Molecular Mass: 246.6577696
• Monoisotopic Mass: 246.07467542
• SMILES: C(=O)(C(F)(F)F)N1CCC(CC1)CN.Cl
• Canonical SMILES: NCC1CCN(CC1)C(=O)C(F)(F)F.Cl
• InChI: InChI=1S/C8H13F3N2O.ClH/c9-8(10,11)7(14)13-3-1-6(5-12)2-4-13;/h6H,1-5,12H2;1H
• InChIKey: ZZJVWSBGVQNDAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(aminomethyl)piperidin-1-yl]-2,2,2-trifluoroethan-1-one hydrochloride
• IUPAC Traditional name: 1-[4-(aminomethyl)piperidin-1-yl]-2,2,2-trifluoroethanone hydrochloride
• Synonyms: 1-[4-(aminomethyl)piperidin-1-yl]-2,2,2-trifluoroethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD20441754
• PubChem SID: 180668689
• PubChem CID: 54595642

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7943945
• LogD (pH = 7.4): -2.181906
• Log P: 0.22117099
• Molar Refractivity: 45.4693 cm^3
• Polarizability: 16.952444 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.278

Product Information

• Purity: 95%