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

• ChemBase ID: 20324
• Molecular Formular: C13H8F5NO
• Molecular Mass: 289.200736
• Monoisotopic Mass: 289.05260498
• SMILES: c1(C(F)(F)F)c(ccc(c1)Oc1cc(c(cc1)F)F)N
• Canonical SMILES: Fc1ccc(cc1F)Oc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C13H8F5NO/c14-10-3-1-8(6-11(10)15)20-7-2-4-12(19)9(5-7)13(16,17)18/h1-6H,19H2
• InChIKey: IBYUAQOGNQOVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687579
• PubChem SID: 160983631
• PubChem CID: 26189987

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.807679
• LogD (pH = 7.4): 3.807857
• Log P: 3.8078594
• Molar Refractivity: 63.4057 cm^3
• Polarizability: 22.52856 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