3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)aniline

• ChemBase ID: 34469
• Molecular Formular: C11H10F7NO2
• Molecular Mass: 321.1914224
• Monoisotopic Mass: 321.05997611
• SMILES: c1c(cc(cc1N)OCC(F)(F)C(F)F)OCC(F)(F)F
• Canonical SMILES: Nc1cc(OCC(C(F)F)(F)F)cc(c1)OCC(F)(F)F
• InChI: InChI=1S/C11H10F7NO2/c12-9(13)10(14,15)4-20-7-1-6(19)2-8(3-7)21-5-11(16,17)18/h1-3,9H,4-5,19H2
• InChIKey: TUKYJTMQOYQFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)aniline
• IUPAC Traditional name: 3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)aniline
• Synonyms: 3-(2,2,3,3-Tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)aniline

Database IDs

• MDL Number: MFCD02055623
• PubChem SID: 160997776
• PubChem CID: 629404

CALCULATED PROPERTIES

• Acid pKa: 19.858711
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9498343
• LogD (pH = 7.4): 2.9510367
• Log P: 2.951052
• Molar Refractivity: 58.3633 cm^3
• Polarizability: 21.209555 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false