3,3,3-trifluoro-2-[2-(trifluoromethoxy)phenoxy]propan-1-amine

• ChemBase ID: 808836
• Molecular Formular: C10H9F6NO2
• Molecular Mass: 289.1743792
• Monoisotopic Mass: 289.05374785
• SMILES: NCC(C(F)(F)F)Oc1c(cccc1)OC(F)(F)F
• Canonical SMILES: NCC(C(F)(F)F)Oc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C10H9F6NO2/c11-9(12,13)8(5-17)18-6-3-1-2-4-7(6)19-10(14,15)16/h1-4,8H,5,17H2
• InChIKey: SBIPLZNTHUZQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-[2-(trifluoromethoxy)phenoxy]propan-1-amine
• IUPAC Traditional name: 3,3,3-trifluoro-2-[2-(trifluoromethoxy)phenoxy]propan-1-amine
• Synonyms: 3,3,3-TRIFLUORO-2-(2-TRIFLUOROMETHOXY-PHENOXY)-PROPYLAMINE

CALCULATED PROPERTIES

• Acid pKa: 18.866922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5497035
• LogD (pH = 7.4): 1.8346853
• Log P: 3.4645658
• Molar Refractivity: 48.6616 cm^3
• Polarizability: 19.782368 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%