3-[4-(trifluoromethoxy)phenoxymethyl]piperidine

• ChemBase ID: 20731
• Molecular Formular: C13H16F3NO2
• Molecular Mass: 275.2668496
• Monoisotopic Mass: 275.11331342
• SMILES: C(Oc1ccc(OCC2CNCCC2)cc1)(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)OCC1CCCNC1)(F)F
• InChI: InChI=1S/C13H16F3NO2/c14-13(15,16)19-12-5-3-11(4-6-12)18-9-10-2-1-7-17-8-10/h3-6,10,17H,1-2,7-9H2
• InChIKey: XHKVFZOTDRJDNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethoxy)phenoxymethyl]piperidine
• IUPAC Traditional name: 3-[4-(trifluoromethoxy)phenoxymethyl]piperidine
• Synonyms: 3-{[4-(Trifluoromethoxy)phenoxy]methyl}piperidine

Database IDs

• MDL Number: MFCD08688553
• PubChem SID: 160984038
• PubChem CID: 21901969

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17071459
• LogD (pH = 7.4): 0.8283018
• Log P: 3.3926017
• Molar Refractivity: 60.4671 cm^3
• Polarizability: 24.665321 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false