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

• ChemBase ID: 46493
• Molecular Formular: C14H19ClF3NO
• Molecular Mass: 309.7549696
• Monoisotopic Mass: 309.11072657
• SMILES: C(c1c(OCCC2NCCCC2)cccc1)(F)(F)F.Cl
• Canonical SMILES: FC(c1ccccc1OCCC1CCCCN1)(F)F.Cl
• InChI: InChI=1S/C14H18F3NO.ClH/c15-14(16,17)12-6-1-2-7-13(12)19-10-8-11-5-3-4-9-18-11;/h1-2,6-7,11,18H,3-5,8-10H2;1H
• InChIKey: RXKDZAYYCUUSRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560380
• PubChem SID: 162051256
• PubChem CID: 56830128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.073577836
• LogD (pH = 7.4): 0.6664804
• Log P: 3.2991126
• Molar Refractivity: 67.8969 cm^3
• Polarizability: 25.721245 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false