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

• ChemBase ID: 97863
• Molecular Formular: C13H18Cl2F4N2
• Molecular Mass: 349.1950328
• Monoisotopic Mass: 348.07831683
• SMILES: N1CCC(CC1)NCc1cc(c(cc1)C(F)(F)F)F.Cl.Cl
• Canonical SMILES: Fc1cc(CNC2CCNCC2)ccc1C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C13H16F4N2.2ClH/c14-12-7-9(1-2-11(12)13(15,16)17)8-19-10-3-5-18-6-4-10;;/h1-2,7,10,18-19H,3-6,8H2;2*1H
• InChIKey: FNIYWIAELWYYBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidin-4-amine dihydrochloride
• IUPAC Traditional name: N-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidin-4-amine dihydrochloride
• Synonyms: N-[3-Fluoro-4-(trifluoromethyl)benzyl]piperidin-4-amine dihydrochloride; 3-Fluoro-N-(piperidin-4-yl)-4-(trifluoromethyl)benzylamine dihydrochloride; 2-Fluoro-4-{[(piperidin-4-yl)amino]methyl}benzotrifluoride dihydrochloride; 4-{[3-Fluoro-4-(trifluoromethyl)benzyl]amino}piperidine dihydrochloride

Database IDs

• PubChem SID: 162105065
• PubChem CID: 53256974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1640005
• LogD (pH = 7.4): -1.0071329
• Log P: 2.1959033
• Molar Refractivity: 65.6525 cm^3
• Polarizability: 24.484146 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful