2,4-difluoro-5-(trifluoromethoxy)aniline

• ChemBase ID: 290107
• Molecular Formular: C7H4F5NO
• Molecular Mass: 213.104776
• Monoisotopic Mass: 213.02130485
• SMILES: Nc1cc(OC(F)(F)F)c(F)cc1F
• Canonical SMILES: Fc1cc(F)c(cc1OC(F)(F)F)N
• InChI: InChI=1S/C7H4F5NO/c8-3-1-4(9)6(2-5(3)13)14-7(10,11)12/h1-2H,13H2
• InChIKey: YDLIEJPIFDOQSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-5-(trifluoromethoxy)aniline
• IUPAC Traditional name: 2,4-difluoro-5-(trifluoromethoxy)aniline
• Synonyms: 2,4-Difluoro-5-(trifluoromethoxy)aniline

Database IDs

• CAS Number: 123572-59-8
• PubChem SID: 180675638
• PubChem CID: 14439312

CALCULATED PROPERTIES

• Acid pKa: 18.347834
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8608177
• LogD (pH = 7.4): 2.860835
• Log P: 2.8608353
• Molar Refractivity: 34.2615 cm^3
• Polarizability: 13.387198 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%