3-[4-(trifluoromethyl)phenoxymethyl]piperidine hydrochloride

• ChemBase ID: 47265
• Molecular Formular: C13H17ClF3NO
• Molecular Mass: 295.7283896
• Monoisotopic Mass: 295.09507651
• SMILES: C(c1ccc(OCC2CNCCC2)cc1)(F)(F)F.Cl
• Canonical SMILES: FC(c1ccc(cc1)OCC1CCCNC1)(F)F.Cl
• InChI: InChI=1S/C13H16F3NO.ClH/c14-13(15,16)11-3-5-12(6-4-11)18-9-10-2-1-7-17-8-10;/h3-6,10,17H,1-2,7-9H2;1H
• InChIKey: FTNXTHIYIYCELI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenoxymethyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenoxymethyl]piperidine hydrochloride
• Synonyms: 3-{[4-(Trifluoromethyl)phenoxy]methyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561138
• PubChem SID: 162052028
• PubChem CID: 56831124

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3825485
• LogD (pH = 7.4): 0.2750387
• Log P: 2.8393388
• Molar Refractivity: 63.3705 cm^3
• Polarizability: 23.901747 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false