4-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine hydrochloride

• ChemBase ID: 268717
• Molecular Formular: C14H19ClF3N
• Molecular Mass: 293.7555696
• Monoisotopic Mass: 293.11581195
• SMILES: C(c1c(CCC2CCNCC2)cccc1)(F)(F)F.Cl
• Canonical SMILES: FC(c1ccccc1CCC1CCNCC1)(F)F.Cl
• InChI: InChI=1S/C14H18F3N.ClH/c15-14(16,17)13-4-2-1-3-12(13)6-5-11-7-9-18-10-8-11;/h1-4,11,18H,5-10H2;1H
• InChIKey: XEMJAFCATXZGBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 4-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine hydrochloride
• Synonyms: 4-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD16622190
• PubChem SID: 164324627
• PubChem CID: 47003399

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6137084
• LogD (pH = 7.4): 1.070034
• Log P: 3.8452966
• Molar Refractivity: 66.6547 cm^3
• Polarizability: 24.916496 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 4.284

Product Information

• Purity: 95%