N-{4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl}-N-dodecylacetamide

• ChemBase ID: 806887
• Molecular Formular: C22H35F3N2O
• Molecular Mass: 400.5213096
• Monoisotopic Mass: 400.27014841
• SMILES: CC(=O)N(CCCCCCCCCCCC)c1ccc(cc1)[C@H](C(F)(F)F)N
• Canonical SMILES: CCCCCCCCCCCCN(c1ccc(cc1)[C@H](C(F)(F)F)N)C(=O)C
• InChI: InChI=1S/C22H35F3N2O/c1-3-4-5-6-7-8-9-10-11-12-17-27(18(2)28)20-15-13-19(14-16-20)21(26)22(23,24)25/h13-16,21H,3-12,17,26H2,1-2H3/t21-/m1/s1
• InChIKey: JWHMFSVXRGWSOH-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl}-N-dodecylacetamide
• IUPAC Traditional name: N-{4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl}-N-dodecylacetamide
• Synonyms: N-[4-((R)-1-AMINO-2,2,2-TRIFLUORO-ETHYL)-PHENYL]-N-DODECYL-ACETAMIDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.015273
• LogD (pH = 7.4): 6.094985
• Log P: 6.096102
• Molar Refractivity: 108.3122 cm^3
• Polarizability: 41.618565 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%