2-(2-benzylphenoxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 19748
• Molecular Formular: C20H16F3NO
• Molecular Mass: 343.3423496
• Monoisotopic Mass: 343.1183988
• SMILES: C(c1cc(c(Oc2c(Cc3ccccc3)cccc2)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1Oc1ccccc1Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C20H16F3NO/c21-20(22,23)16-10-11-19(17(24)13-16)25-18-9-5-4-8-15(18)12-14-6-2-1-3-7-14/h1-11,13H,12,24H2
• InChIKey: DUVWLKNTAKUSOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-benzylphenoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(2-benzylphenoxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(2-Benzylphenoxy)-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD01117593
• PubChem SID: 160983055
• PubChem CID: 685685

CALCULATED PROPERTIES

• Acid pKa: 19.850716
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.614019
• LogD (pH = 7.4): 5.614247
• Log P: 5.6142497
• Molar Refractivity: 92.7101 cm^3
• Polarizability: 34.086506 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false