2-[3-(trifluoromethyl)phenyl]piperidine

• ChemBase ID: 19384
• Molecular Formular: C12H14F3N
• Molecular Mass: 229.2414696
• Monoisotopic Mass: 229.10783411
• SMILES: C(c1cc(C2NCCCC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)C1CCCCN1)(F)F
• InChI: InChI=1S/C12H14F3N/c13-12(14,15)10-5-3-4-9(8-10)11-6-1-2-7-16-11/h3-5,8,11,16H,1-2,6-7H2
• InChIKey: LNGYJPKFIYPWIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 383128-75-4
• MDL Number: MFCD02663670
• PubChem SID: 160982691
• PubChem CID: 4214991

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.13854748
• LogD (pH = 7.4): 1.188021
• Log P: 3.3195763
• Molar Refractivity: 57.0919 cm^3
• Polarizability: 21.339178 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false