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

• ChemBase ID: 46646
• Molecular Formular: C14H19ClF3NO
• Molecular Mass: 309.7549696
• Monoisotopic Mass: 309.11072657
• SMILES: C(c1ccc(cc1)OCCC1CCNCC1)(F)(F)F.Cl
• Canonical SMILES: FC(c1ccc(cc1)OCCC1CCNCC1)(F)F.Cl
• InChI: InChI=1S/C14H18F3NO.ClH/c15-14(16,17)12-1-3-13(4-2-12)19-10-7-11-5-8-18-9-6-11;/h1-4,11,18H,5-10H2;1H
• InChIKey: RRLMZAMZYZKKPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560534
• PubChem SID: 162051409
• PubChem CID: 56830342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.06718884
• LogD (pH = 7.4): 0.38920113
• Log P: 3.164397
• Molar Refractivity: 68.1473 cm^3
• Polarizability: 25.720432 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