3-{2-[2-(trifluoromethyl)phenoxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46492
• Molecular Formular: C14H19ClF3NO
• Molecular Mass: 309.7549696
• Monoisotopic Mass: 309.11072657
• SMILES: C(c1c(OCCC2CNCCC2)cccc1)(F)(F)F.Cl
• Canonical SMILES: FC(c1ccccc1OCCC1CCCNC1)(F)F.Cl
• InChI: InChI=1S/C14H18F3NO.ClH/c15-14(16,17)12-5-1-2-6-13(12)19-9-7-11-4-3-8-18-10-11;/h1-2,5-6,11,18H,3-4,7-10H2;1H
• InChIKey: XUXCKTHJURJTBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(trifluoromethyl)phenoxy]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 3-{2-[2-(trifluoromethyl)phenoxy]ethyl}piperidine hydrochloride
• Synonyms: 3-{2-[2-(Trifluoromethyl)phenoxy]ethyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560379
• PubChem SID: 162051255
• PubChem CID: 56830127

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0080284765
• LogD (pH = 7.4): 0.38407856
• Log P: 3.2423506
• Molar Refractivity: 68.0703 cm^3
• Polarizability: 25.721247 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