N-methyl-N-(2,2,2-trifluoroethyl)piperidin-4-amine hydrochloride

• ChemBase ID: 247906
• Molecular Formular: C8H16ClF3N2
• Molecular Mass: 232.6742496
• Monoisotopic Mass: 232.09541086
• SMILES: C(CN(C1CCNCC1)C)(F)(F)F.Cl
• Canonical SMILES: CN(C1CCNCC1)CC(F)(F)F.Cl
• InChI: InChI=1S/C8H15F3N2.ClH/c1-13(6-8(9,10)11)7-2-4-12-5-3-7;/h7,12H,2-6H2,1H3;1H
• InChIKey: TVQIGGRIQQXJDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303816
• PubChem CID: 71758336

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4392664
• LogD (pH = 7.4): -1.8996581
• Log P: 0.7890239
• Molar Refractivity: 45.5946 cm^3
• Polarizability: 17.096403 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.423

Product Information

• Purity: 95%