4-{[3-methoxy-5-(trifluoromethyl)phenyl]methyl}piperidine

• ChemBase ID: 812473
• Molecular Formular: C14H18F3NO
• Molecular Mass: 273.2940296
• Monoisotopic Mass: 273.13404886
• SMILES: C1(CCNCC1)Cc1cc(cc(c1)C(F)(F)F)OC
• Canonical SMILES: COc1cc(CC2CCNCC2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H18F3NO/c1-19-13-8-11(6-10-2-4-18-5-3-10)7-12(9-13)14(15,16)17/h7-10,18H,2-6H2,1H3
• InChIKey: KQSOTECPELWSHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-methoxy-5-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC Traditional name: 4-{[3-methoxy-5-(trifluoromethyl)phenyl]methyl}piperidine
• Synonyms: 4-(3-METHOXY-5-TRIFLUOROMETHYL-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 794500-99-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.011490342
• LogD (pH = 7.4): 0.46840024
• Log P: 3.2430565
• Molar Refractivity: 68.5169 cm^3
• Polarizability: 25.647972 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%