2-(4-phenylphenoxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 19768
• Molecular Formular: C19H14F3NO
• Molecular Mass: 329.3157696
• Monoisotopic Mass: 329.10274873
• SMILES: C(c1cc(c(Oc2ccc(c3ccccc3)cc2)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1Oc1ccc(cc1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C19H14F3NO/c20-19(21,22)15-8-11-18(17(23)12-15)24-16-9-6-14(7-10-16)13-4-2-1-3-5-13/h1-12H,23H2
• InChIKey: SHPKCCVIJLYQFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylphenoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(4-phenylphenoxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-([1,1'-Biphenyl]-4-yloxy)-5-(trifluoromethyl)-aniline

Database IDs

• MDL Number: MFCD01117584
• PubChem SID: 160983075
• PubChem CID: 16762934

CALCULATED PROPERTIES

• Acid pKa: 19.854969
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.1694655
• LogD (pH = 7.4): 5.169678
• Log P: 5.169681
• Molar Refractivity: 88.1091 cm^3
• Polarizability: 33.632397 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