3,5-bis(2,2,2-trifluoroethoxy)aniline

• ChemBase ID: 122243
• Molecular Formular: C10H9F6NO2
• Molecular Mass: 289.1743792
• Monoisotopic Mass: 289.05374785
• SMILES: C(COc1cc(cc(c1)N)OCC(F)(F)F)(F)(F)F
• Canonical SMILES: Nc1cc(OCC(F)(F)F)cc(c1)OCC(F)(F)F
• InChI: InChI=1S/C10H9F6NO2/c11-9(12,13)4-18-7-1-6(17)2-8(3-7)19-5-10(14,15)16/h1-3H,4-5,17H2
• InChIKey: OSOJQURMIYYFAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(2,2,2-trifluoroethoxy)aniline
• IUPAC Traditional name: 3,5-bis(2,2,2-trifluoroethoxy)aniline
• Synonyms: 3,5-bis(2,2,2-trifluoroethoxy)aniline; 3,5-Bis-(2,2,2-trifluoro-ethoxy)-phenylamine

Database IDs

• MDL Number: MFCD02055651
• PubChem SID: 162216596
• PubChem CID: 625760

CALCULATED PROPERTIES

• Acid pKa: 19.557682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7380047
• LogD (pH = 7.4): 2.739155
• Log P: 2.7391698
• Molar Refractivity: 54.585 cm^3
• Polarizability: 19.467796 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 3.609

Product Information

• Purity: 95%