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

• ChemBase ID: 235798
• Molecular Formular: C8H8ClF4NO
• Molecular Mass: 245.6018328
• Monoisotopic Mass: 245.02305444
• SMILES: C(COc1c(cc(cc1)F)N)(F)(F)F.Cl
• Canonical SMILES: Fc1ccc(c(c1)N)OCC(F)(F)F.Cl
• InChI: InChI=1S/C8H7F4NO.ClH/c9-5-1-2-7(6(13)3-5)14-4-8(10,11)12;/h1-3H,4,13H2;1H
• InChIKey: ULYXHGWMPODWIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196452
• PubChem SID: 164291708
• PubChem CID: 71755581

CALCULATED PROPERTIES

• Acid pKa: 19.857277
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0835621
• LogD (pH = 7.4): 2.0844357
• Log P: 2.0844467
• Molar Refractivity: 42.8881 cm^3
• Polarizability: 15.153714 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.331

Product Information

• Purity: 95%