3-{[3-(trifluoromethyl)phenyl]methyl}piperidine

• ChemBase ID: 811279
• Molecular Formular: C13H16F3N
• Molecular Mass: 243.2680496
• Monoisotopic Mass: 243.12348418
• SMILES: C1CCNCC1Cc1cc(ccc1)C(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CC1CCCNC1)(F)F
• InChI: InChI=1S/C13H16F3N/c14-13(15,16)12-5-1-3-10(8-12)7-11-4-2-6-17-9-11/h1,3,5,8,11,17H,2,4,6-7,9H2
• InChIKey: NBJMMSXTOSDULN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC Traditional name: 3-{[3-(trifluoromethyl)phenyl]methyl}piperidine
• Synonyms: 3-(3-TRIFLUOROMETHYL-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 625454-25-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.25134066
• LogD (pH = 7.4): 0.80799246
• Log P: 3.4786816
• Molar Refractivity: 61.9767 cm^3
• Polarizability: 23.091846 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%