4-(2-phenylphenoxy)-3-(trifluoromethyl)aniline

• ChemBase ID: 20200
• Molecular Formular: C19H14F3NO
• Molecular Mass: 329.3157696
• Monoisotopic Mass: 329.10274873
• SMILES: c1(C(F)(F)F)c(Oc2c(c3ccccc3)cccc2)ccc(c1)N
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)Oc1ccccc1c1ccccc1
• InChI: InChI=1S/C19H14F3NO/c20-19(21,22)16-12-14(23)10-11-18(16)24-17-9-5-4-8-15(17)13-6-2-1-3-7-13/h1-12H,23H2
• InChIKey: YFTZWTCXVGASPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylphenoxy)-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(2-phenylphenoxy)-3-(trifluoromethyl)aniline
• Synonyms: 4-([1,1'-Biphenyl]-2-yloxy)-3-(trifluoromethyl)-phenylamine

Database IDs

• MDL Number: MFCD08686953
• PubChem SID: 160983507
• PubChem CID: 17879776

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.1649365
• LogD (pH = 7.4): 5.169621
• Log P: 5.169681
• Molar Refractivity: 88.1091 cm^3
• Polarizability: 33.636562 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