2-(3,4-difluorophenoxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 19785
• Molecular Formular: C13H8F5NO
• Molecular Mass: 289.200736
• Monoisotopic Mass: 289.05260498
• SMILES: C(c1cc(c(Oc2cc(c(cc2)F)F)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1Oc1ccc(c(c1)F)F)C(F)(F)F
• InChI: InChI=1S/C13H8F5NO/c14-9-3-2-8(6-10(9)15)20-12-4-1-7(5-11(12)19)13(16,17)18/h1-6H,19H2
• InChIKey: HRJBTUZDDDBCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(3,4-difluorophenoxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(3,4-Difluorophenoxy)-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08687576
• PubChem SID: 160983092
• PubChem CID: 26189418

CALCULATED PROPERTIES

• Acid pKa: 19.851637
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8077652
• LogD (pH = 7.4): 3.8078582
• Log P: 3.8078594
• Molar Refractivity: 63.4057 cm^3
• Polarizability: 22.529484 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false