4-(4-benzylphenoxy)-3-(trifluoromethyl)aniline

• ChemBase ID: 20236
• Molecular Formular: C20H16F3NO
• Molecular Mass: 343.3423496
• Monoisotopic Mass: 343.1183988
• SMILES: c1(C(F)(F)F)c(Oc2ccc(Cc3ccccc3)cc2)ccc(c1)N
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)Oc1ccc(cc1)Cc1ccccc1
• InChI: InChI=1S/C20H16F3NO/c21-20(22,23)18-13-16(24)8-11-19(18)25-17-9-6-15(7-10-17)12-14-4-2-1-3-5-14/h1-11,13H,12,24H2
• InChIKey: VIFGVGIOZPZYMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzylphenoxy)-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(4-benzylphenoxy)-3-(trifluoromethyl)aniline
• Synonyms: 4-(4-Benzylphenoxy)-3-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08686914
• PubChem SID: 160983543
• PubChem CID: 26189827

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.610611
• LogD (pH = 7.4): 5.6142035
• Log P: 5.6142497
• Molar Refractivity: 92.7101 cm^3
• Polarizability: 34.084053 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