2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 248113
• Molecular Formular: C11H15ClF3NO3
• Molecular Mass: 301.6899096
• Monoisotopic Mass: 301.06925569
• SMILES: C(C(c1cc(c(c(c1)OC)OC)OC)N)(F)(F)F.Cl
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(C(F)(F)F)N.Cl
• InChI: InChI=1S/C11H14F3NO3.ClH/c1-16-7-4-6(10(15)11(12,13)14)5-8(17-2)9(7)18-3;/h4-5,10H,15H2,1-3H3;1H
• InChIKey: KMVUUENKWZPFLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine hydrochloride
• Synonyms: 2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethan-1-amine hydrochloride

Database IDs

• PubChem SID: 164304023
• PubChem CID: 71758390

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.572242
• LogD (pH = 7.4): 1.6399287
• Log P: 1.6408638
• Molar Refractivity: 59.0413 cm^3
• Polarizability: 22.499737 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 1.167

Product Information

• Purity: 95%