2-{[3-(trifluoromethyl)phenyl]methyl}piperidine hydrochloride

• ChemBase ID: 806780
• Molecular Formular: C13H17ClF3N
• Molecular Mass: 279.7289896
• Monoisotopic Mass: 279.10016189
• SMILES: Cl.C1CCNC(C1)Cc1cc(ccc1)C(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CC1CCCCN1)(F)F.Cl
• InChI: InChI=1S/C13H16F3N.ClH/c14-13(15,16)11-5-3-4-10(8-11)9-12-6-1-2-7-17-12;/h3-5,8,12,17H,1-2,6-7,9H2;1H
• InChIKey: NHFRESSJJYDIME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(trifluoromethyl)phenyl]methyl}piperidine hydrochloride
• IUPAC Traditional name: 2-{[3-(trifluoromethyl)phenyl]methyl}piperidine hydrochloride
• Synonyms: 2-(3-TRIFLUOROMETHYL-BENZYL)-PIPERIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 782504-66-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.38500437
• LogD (pH = 7.4): 1.0198966
• Log P: 3.6082375
• Molar Refractivity: 61.8469 cm^3
• Polarizability: 23.091143 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%