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

• ChemBase ID: 257931
• Molecular Formular: C7H15Cl2F3N2
• Molecular Mass: 255.1086096
• Monoisotopic Mass: 254.05643851
• SMILES: C(CN1CCC(CC1)N)(F)(F)F.Cl.Cl
• Canonical SMILES: NC1CCN(CC1)CC(F)(F)F.Cl.Cl
• InChI: InChI=1S/C7H13F3N2.2ClH/c8-7(9,10)5-12-3-1-6(11)2-4-12;;/h6H,1-5,11H2;2*1H
• InChIKey: WWIIKLMNKWPUJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11802526
• PubChem SID: 164313841
• PubChem CID: 42937270

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: 217 - 219°C
• Hydrophobicity(logP): 0.512

Product Information

• Purity: 95%