3-[3-(trifluoromethyl)phenoxymethyl]piperidine

• ChemBase ID: 20689
• Molecular Formular: C13H16F3NO
• Molecular Mass: 259.2674496
• Monoisotopic Mass: 259.1183988
• SMILES: C(c1cc(OCC2CNCCC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)OCC1CCCNC1)(F)F
• InChI: InChI=1S/C13H16F3NO/c14-13(15,16)11-4-1-5-12(7-11)18-9-10-3-2-6-17-8-10/h1,4-5,7,10,17H,2-3,6,8-9H2
• InChIKey: JOGHAZMIPHVCQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08688556
• PubChem SID: 160983996
• PubChem CID: 43824854

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: 23.901836 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