2-(2-phenylphenoxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 19741
• Molecular Formular: C19H14F3NO
• Molecular Mass: 329.3157696
• Monoisotopic Mass: 329.10274873
• SMILES: C(c1cc(c(Oc2c(c3ccccc3)cccc2)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1Oc1ccccc1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C19H14F3NO/c20-19(21,22)14-10-11-18(16(23)12-14)24-17-9-5-4-8-15(17)13-6-2-1-3-7-13/h1-12H,23H2
• InChIKey: GVGAERRTKFYAQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylphenoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(2-phenylphenoxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-([1,1'-Biphenyl]-2-yloxy)-5-(trifluoromethyl)-aniline

Database IDs

• MDL Number: MFCD01117602
• PubChem SID: 160983048
• PubChem CID: 777572

CALCULATED PROPERTIES

• Acid pKa: 19.841562
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.1694393
• LogD (pH = 7.4): 5.1696777
• Log P: 5.169681
• Molar Refractivity: 88.1091 cm^3
• Polarizability: 33.63787 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false