N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-amine dihydrochloride

• ChemBase ID: 263944
• Molecular Formular: C14H21Cl2F3N2
• Molecular Mass: 345.2311496
• Monoisotopic Mass: 344.1033887
• SMILES: C(c1cc(CN(C2CCNCC2)C)ccc1)(F)(F)F.Cl.Cl
• Canonical SMILES: CN(C1CCNCC1)Cc1cccc(c1)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C14H19F3N2.2ClH/c1-19(13-5-7-18-8-6-13)10-11-3-2-4-12(9-11)14(15,16)17;;/h2-4,9,13,18H,5-8,10H2,1H3;2*1H
• InChIKey: YUJOJUTWMWCJHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-amine dihydrochloride
• IUPAC Traditional name: N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-amine dihydrochloride
• Synonyms: N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-amine dihydrochloride

Database IDs

• MDL Number: MFCD13196211
• PubChem SID: 164319854
• PubChem CID: 45792455

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9773686
• LogD (pH = 7.4): -0.7807555
• Log P: 2.4362493
• Molar Refractivity: 70.7308 cm^3
• Polarizability: 26.513803 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): 2.471

Product Information

• Purity: 95%