3-[2-(trifluoromethyl)phenoxy]piperidine hydrochloride

• ChemBase ID: 47183
• Molecular Formular: C12H15ClF3NO
• Molecular Mass: 281.7018096
• Monoisotopic Mass: 281.07942645
• SMILES: C(c1c(OC2CNCCC2)cccc1)(F)(F)F.Cl
• Canonical SMILES: FC(c1ccccc1OC1CCCNC1)(F)F.Cl
• InChI: InChI=1S/C12H14F3NO.ClH/c13-12(14,15)10-5-1-2-6-11(10)17-9-4-3-7-16-8-9;/h1-2,5-6,9,16H,3-4,7-8H2;1H
• InChIKey: JLQXQCIYYCCGHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561063
• PubChem SID: 162051946
• PubChem CID: 56831059

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.36562392
• LogD (pH = 7.4): 0.79096055
• Log P: 2.794584
• Molar Refractivity: 58.4305 cm^3
• Polarizability: 22.087221 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false