1-(2,2,2-trifluoroethyl)piperidin-4-amine hydrochloride

• ChemBase ID: 255460
• Molecular Formular: C7H14ClF3N2
• Molecular Mass: 218.6476696
• Monoisotopic Mass: 218.0797608
• SMILES: C(CN1CCC(CC1)N)(F)(F)F.Cl
• Canonical SMILES: NC1CCN(CC1)CC(F)(F)F.Cl
• InChI: InChI=1S/C7H13F3N2.ClH/c8-7(9,10)5-12-3-1-6(11)2-4-12;/h6H,1-5,11H2;1H
• InChIKey: YKFBBBPAQZPPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971588
• PubChem SID: 164311370
• PubChem CID: 17840002

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6706977
• LogD (pH = 7.4): -2.3483808
• Log P: 0.3564435
• Molar Refractivity: 40.82 cm^3
• Polarizability: 15.298179 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 0.512

Product Information

• Purity: 95%