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

• ChemBase ID: 264827
• Molecular Formular: C10H10ClF6NO2
• Molecular Mass: 325.6353192
• Monoisotopic Mass: 325.03042557
• SMILES: C(COc1cc(cc(c1)N)OCC(F)(F)F)(F)(F)F.Cl
• Canonical SMILES: Nc1cc(OCC(F)(F)F)cc(c1)OCC(F)(F)F.Cl
• InChI: InChI=1S/C10H9F6NO2.ClH/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;1H
• InChIKey: JIYLXBBATSRDRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(2,2,2-trifluoroethoxy)aniline hydrochloride
• IUPAC Traditional name: 3,5-bis(2,2,2-trifluoroethoxy)aniline hydrochloride
• Synonyms: 3,5-bis(2,2,2-trifluoroethoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD14705645
• PubChem SID: 164320737
• PubChem CID: 47002296

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

• Hydrophobicity(logP): 2.62

Product Information

• Purity: 95%