{3-[4-(trifluoromethyl)phenyl]propyl}[(3,4,5-trimethoxyphenyl)methyl]amine

• ChemBase ID: 116872
• Molecular Formular: C20H24F3NO3
• Molecular Mass: 383.4046696
• Monoisotopic Mass: 383.17082829
• SMILES: C(c1ccc(cc1)CCCNCc1cc(c(c(c1)OC)OC)OC)(F)(F)F
• Canonical SMILES: COc1c(OC)cc(cc1OC)CNCCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H24F3NO3/c1-25-17-11-15(12-18(26-2)19(17)27-3)13-24-10-4-5-14-6-8-16(9-7-14)20(21,22)23/h6-9,11-12,24H,4-5,10,13H2,1-3H3
• InChIKey: SCRFURNYKRHJEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[4-(trifluoromethyl)phenyl]propyl}[(3,4,5-trimethoxyphenyl)methyl]amine
• IUPAC Traditional name: {3-[4-(trifluoromethyl)phenyl]propyl}[(3,4,5-trimethoxyphenyl)methyl]amine
• Synonyms: {3-[4-(trifluoromethyl)phenyl]propyl}(3,4,5-trimethoxybenzyl)amine

Database IDs

• MDL Number: MFCD16631771
• PubChem SID: 162102705
• PubChem CID: 45496541

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2123474
• LogD (pH = 7.4): 2.2572615
• Log P: 4.394132
• Molar Refractivity: 98.6379 cm^3
• Polarizability: 37.296608 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.38124

Product Information

• Purity: 95+%