2,3,5,6-tetrafluoro-4-methoxyaniline

• ChemBase ID: 267674
• Molecular Formular: C7H5F4NO
• Molecular Mass: 195.1143128
• Monoisotopic Mass: 195.03072667
• SMILES: c1(c(c(c(c(c1F)F)OC)F)F)N
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)N
• InChI: InChI=1S/C7H5F4NO/c1-13-7-4(10)2(8)6(12)3(9)5(7)11/h12H2,1H3
• InChIKey: PTDKAQCACRZBNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluoro-4-methoxyaniline
• IUPAC Traditional name: 2,3,5,6-tetrafluoro-4-methoxyaniline
• Synonyms: 2,3,5,6-tetrafluoro-4-methoxyaniline

Database IDs

• MDL Number: MFCD12174782
• PubChem SID: 164323584
• PubChem CID: 12566452

CALCULATED PROPERTIES

• Acid pKa: 13.727433
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5574564
• LogD (pH = 7.4): 1.5574561
• Log P: 1.5574564
• Molar Refractivity: 38.0872 cm^3
• Polarizability: 13.305519 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 1.417

Product Information

• Purity: 95%