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

• ChemBase ID: 19776
• Molecular Formular: C20H16F3NO
• Molecular Mass: 343.3423496
• Monoisotopic Mass: 343.1183988
• SMILES: C(c1cc(c(Oc2ccc(Cc3ccccc3)cc2)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1Oc1ccc(cc1)Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C20H16F3NO/c21-20(22,23)16-8-11-19(18(24)13-16)25-17-9-6-15(7-10-17)12-14-4-2-1-3-5-14/h1-11,13H,12,24H2
• InChIKey: ZGBKCPANKOIQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylphenoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(4-benzylphenoxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(4-Benzylphenoxy)-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08686910
• PubChem SID: 160983083
• PubChem CID: 26189409

CALCULATED PROPERTIES

• Acid pKa: 19.856522
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.6140566
• LogD (pH = 7.4): 5.6142473
• Log P: 5.6142497
• Molar Refractivity: 92.7101 cm^3
• Polarizability: 34.08533 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