4-(naphthalen-1-yloxy)-2-(trifluoromethyl)aniline

• ChemBase ID: 20319
• Molecular Formular: C17H12F3NO
• Molecular Mass: 303.2784896
• Monoisotopic Mass: 303.08709867
• SMILES: c1(C(F)(F)F)c(ccc(Oc2c3c(ccc2)cccc3)c1)N
• Canonical SMILES: Nc1ccc(cc1C(F)(F)F)Oc1cccc2c1cccc2
• InChI: InChI=1S/C17H12F3NO/c18-17(19,20)14-10-12(8-9-15(14)21)22-16-7-3-5-11-4-1-2-6-13(11)16/h1-10H,21H2
• InChIKey: VAXGXPMKITYZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-1-yloxy)-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(naphthalen-1-yloxy)-2-(trifluoromethyl)aniline
• Synonyms: 4-(1-Naphthyloxy)-2-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08688434
• PubChem SID: 160983626
• PubChem CID: 26189978

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.511526
• LogD (pH = 7.4): 4.511927
• Log P: 4.5119324
• Molar Refractivity: 79.4231 cm^3
• Polarizability: 30.211191 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false