N-(2,2-difluoroethyl)-N-methylpiperidin-4-amine dihydrochloride

• ChemBase ID: 284254
• Molecular Formular: C8H18Cl2F2N2
• Molecular Mass: 251.1447264
• Monoisotopic Mass: 250.08151039
• SMILES: N(CC(F)F)(C1CCNCC1)C.Cl.Cl
• Canonical SMILES: FC(CN(C1CCNCC1)C)F.Cl.Cl
• InChI: InChI=1S/C8H16F2N2.2ClH/c1-12(6-8(9)10)7-2-4-11-5-3-7;;/h7-8,11H,2-6H2,1H3;2*1H
• InChIKey: WFJPXQVDMDUNPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoroethyl)-N-methylpiperidin-4-amine dihydrochloride
• IUPAC Traditional name: N-(2,2-difluoroethyl)-N-methylpiperidin-4-amine dihydrochloride
• Synonyms: N-(2,2-difluoroethyl)-N-methylpiperidin-4-amine dihydrochloride

Database IDs

• MDL Number: MFCD20502109
• PubChem SID: 180669785
• PubChem CID: 54595919

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0370827
• LogD (pH = 7.4): -2.3901136
• Log P: 0.3002634
• Molar Refractivity: 44.7049 cm^3
• Polarizability: 17.24284 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): 0.205

Product Information

• Purity: 95%