1-benzyl-N-(2,2,2-trifluoroethyl)piperidin-4-amine

• ChemBase ID: 249781
• Molecular Formular: C14H19F3N2
• Molecular Mass: 272.3092696
• Monoisotopic Mass: 272.15003328
• SMILES: C(CNC1CCN(Cc2ccccc2)CC1)(F)(F)F
• Canonical SMILES: FC(CNC1CCN(CC1)Cc1ccccc1)(F)F
• InChI: InChI=1S/C14H19F3N2/c15-14(16,17)11-18-13-6-8-19(9-7-13)10-12-4-2-1-3-5-12/h1-5,13,18H,6-11H2
• InChIKey: WWZHELMAWQPKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-(2,2,2-trifluoroethyl)piperidin-4-amine
• IUPAC Traditional name: 1-benzyl-N-(2,2,2-trifluoroethyl)piperidin-4-amine
• Synonyms: 1-benzyl-N-(2,2,2-trifluoroethyl)piperidin-4-amine

Database IDs

• MDL Number: MFCD07325231
• PubChem SID: 164305691
• PubChem CID: 4962677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.80450016
• LogD (pH = 7.4): 0.65764296
• Log P: 2.513497
• Molar Refractivity: 70.2072 cm^3
• Polarizability: 26.530416 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.616

Product Information

• Purity: 95%