N-benzyl-N-ethylpiperidin-4-amine; trifluoroacetic acid

• ChemBase ID: 13283
• Molecular Formular: C16H23F3N2O2
• Molecular Mass: 332.3612296
• Monoisotopic Mass: 332.17116265
• SMILES: C1NCCC(C1)N(Cc1ccccc1)CC.O=C(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.CCN(C1CCNCC1)Cc1ccccc1
• InChI: InChI=1S/C14H22N2.C2HF3O2/c1-2-16(14-8-10-15-11-9-14)12-13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-7,14-15H,2,8-12H2,1H3;(H,6,7)
• InChIKey: QGQWOVAYSIXUFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-ethylpiperidin-4-amine; trifluoroacetic acid
• IUPAC Traditional name: N-benzyl-N-ethylpiperidin-4-amine; trifluoroacetic acid
• Synonyms: Benzyl-ethyl-piperidin-4-yl-amine trifluoroacetate salt

Database IDs

• MDL Number: MFCD06799849
• PubChem SID: 160976590
• PubChem CID: 45074836

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.903181
• LogD (pH = 7.4): -1.7146987
• Log P: 1.9152087
• Molar Refractivity: 69.5057 cm^3
• Polarizability: 27.447319 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false