2-{[3-methoxy-5-(trifluoromethyl)phenyl]methyl}piperidine

• ChemBase ID: 804661
• Molecular Formular: C14H18F3NO
• Molecular Mass: 273.2940296
• Monoisotopic Mass: 273.13404886
• SMILES: C1CCNC(C1)Cc1cc(cc(c1)C(F)(F)F)OC
• Canonical SMILES: COc1cc(CC2CCCCN2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H18F3NO/c1-19-13-8-10(6-11(9-13)14(15,16)17)7-12-4-2-3-5-18-12/h6,8-9,12,18H,2-5,7H2,1H3
• InChIKey: JSRAJJAABBYYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-methoxy-5-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC Traditional name: 2-{[3-methoxy-5-(trifluoromethyl)phenyl]methyl}piperidine
• Synonyms: 2-(3-METHOXY-5-TRIFLUOROMETHYL-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 955315-21-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22939903
• LogD (pH = 7.4): 0.89862597
• Log P: 3.4505663
• Molar Refractivity: 68.3101 cm^3
• Polarizability: 25.647217 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%