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

• ChemBase ID: 20779
• Molecular Formular: C13H17ClF3NO
• Molecular Mass: 295.7283896
• Monoisotopic Mass: 295.09507651
• SMILES: N1CCC(COc2cc(ccc2)C(F)(F)F)CC1.Cl
• Canonical SMILES: FC(c1cccc(c1)OCC1CCNCC1)(F)F.Cl
• InChI: InChI=1S/C13H16F3NO.ClH/c14-13(15,16)11-2-1-3-12(8-11)18-9-10-4-6-17-7-5-10;/h1-3,8,10,17H,4-7,9H2;1H
• InChIKey: HZOXJASYVKIOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09879201
• PubChem SID: 160984086
• PubChem CID: 45075358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4336389
• LogD (pH = 7.4): 0.027131883
• Log P: 2.797782
• Molar Refractivity: 63.4693 cm^3
• Polarizability: 23.901838 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