2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)aniline hydrochloride

• ChemBase ID: 229877
• Molecular Formular: C9H8ClF6NO
• Molecular Mass: 295.6093392
• Monoisotopic Mass: 295.01986088
• SMILES: C(c1cc(c(OCC(F)(F)F)cc1)N)(F)(F)F.Cl
• Canonical SMILES: Nc1cc(ccc1OCC(F)(F)F)C(F)(F)F.Cl
• InChI: InChI=1S/C9H7F6NO.ClH/c10-8(11,12)4-17-7-2-1-5(3-6(7)16)9(13,14)15;/h1-3H,4,16H2;1H
• InChIKey: NHBIXROBPOJEQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445308
• PubChem SID: 164285787
• PubChem CID: 16239250

CALCULATED PROPERTIES

• Acid pKa: 19.857279
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8182173
• LogD (pH = 7.4): 2.819576
• Log P: 2.8195934
• Molar Refractivity: 48.6454 cm^3
• Polarizability: 16.912384 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 3.808

Product Information

• Purity: 95%
• Salt Data: HCl