2-[3-(trifluoromethyl)phenoxymethyl]piperidine

• ChemBase ID: 290120
• Molecular Formular: C13H16F3NO
• Molecular Mass: 259.2674496
• Monoisotopic Mass: 259.1183988
• SMILES: FC(c1cc(OCC2NCCCC2)ccc1)(F)F
• Canonical SMILES: FC(c1cccc(c1)OCC1CCCCN1)(F)F
• InChI: InChI=1S/C13H16F3NO/c14-13(15,16)10-4-3-6-12(8-10)18-9-11-5-1-2-7-17-11/h3-4,6,8,11,17H,1-2,5,7,9H2
• InChIKey: WMPHKVGGCCEZHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1019443-66-3
• PubChem SID: 180675651
• PubChem CID: 43824855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.058960684
• LogD (pH = 7.4): 1.1134144
• Log P: 3.239153
• Molar Refractivity: 63.0315 cm^3
• Polarizability: 23.901783 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%