4-{[3-(trifluoromethyl)phenyl]methyl}piperidine

• ChemBase ID: 812468
• Molecular Formular: C13H16F3N
• Molecular Mass: 243.2680496
• Monoisotopic Mass: 243.12348418
• SMILES: C1(CCNCC1)Cc1cc(ccc1)C(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CC1CCNCC1)(F)F
• InChI: InChI=1S/C13H16F3N/c14-13(15,16)12-3-1-2-11(9-12)8-10-4-6-17-7-5-10/h1-3,9-10,17H,4-8H2
• InChIKey: PZWXUYUFCRMWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC Traditional name: 4-{[3-(trifluoromethyl)phenyl]methyl}piperidine
• Synonyms: 4-(3-TRIFLUOROMETHYL-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 37581-28-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.1691616
• LogD (pH = 7.4): 0.6260715
• Log P: 3.400728
• Molar Refractivity: 62.0537 cm^3
• Polarizability: 23.091908 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%