3-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase ID: 20872
• Molecular Formular: C12H14F3NO
• Molecular Mass: 245.2408696
• Monoisotopic Mass: 245.10274873
• SMILES: C(c1cc(OC2CNCCC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)OC1CCCNC1)(F)F
• InChI: InChI=1S/C12H14F3NO/c13-12(14,15)9-3-1-4-10(7-9)17-11-5-2-6-16-8-11/h1,3-4,7,11,16H,2,5-6,8H2
• InChIKey: AFCIGAUDFUCOEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 946759-18-8
• MDL Number: MFCD08688558
• PubChem SID: 160984179
• PubChem CID: 45075405

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37138614
• LogD (pH = 7.4): 0.75864303
• Log P: 2.794584
• Molar Refractivity: 58.4305 cm^3
• Polarizability: 22.08651 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false