{4-[(2,2,2-trifluoroethyl)amino]piperidin-4-yl}methanol dihydrochloride

• ChemBase ID: 245846
• Molecular Formular: C8H17Cl2F3N2O
• Molecular Mass: 285.1345896
• Monoisotopic Mass: 284.06700319
• SMILES: C(CNC1(CCNCC1)CO)(F)(F)F.Cl.Cl
• Canonical SMILES: OCC1(CCNCC1)NCC(F)(F)F.Cl.Cl
• InChI: InChI=1S/C8H15F3N2O.2ClH/c9-8(10,11)5-13-7(6-14)1-3-12-4-2-7;;/h12-14H,1-6H2;2*1H
• InChIKey: ZOHUNVSFRRQAOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2,2,2-trifluoroethyl)amino]piperidin-4-yl}methanol dihydrochloride
• IUPAC Traditional name: {4-[(2,2,2-trifluoroethyl)amino]piperidin-4-yl}methanol dihydrochloride
• Synonyms: {4-[(2,2,2-trifluoroethyl)amino]piperidin-4-yl}methanol dihydrochloride

Database IDs

• PubChem SID: 164301756
• PubChem CID: 71757812

CALCULATED PROPERTIES

• Acid pKa: 14.772934
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.5766335
• LogD (pH = 7.4): -2.790624
• Log P: -0.36035734
• Molar Refractivity: 46.4818 cm^3
• Polarizability: 17.813473 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -0.596

Product Information

• Purity: 95%