2-(naphthalen-1-yloxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 19780
• Molecular Formular: C17H12F3NO
• Molecular Mass: 303.2784896
• Monoisotopic Mass: 303.08709867
• SMILES: C(c1cc(c(Oc2c3c(ccc2)cccc3)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1Oc1cccc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C17H12F3NO/c18-17(19,20)12-8-9-16(14(21)10-12)22-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H,21H2
• InChIKey: LRWHIPFREBWQIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-1-yloxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(naphthalen-1-yloxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(1-Naphthyloxy)-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08688433
• PubChem SID: 160983087
• PubChem CID: 15580135

CALCULATED PROPERTIES

• Acid pKa: 19.84082
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.511713
• LogD (pH = 7.4): 4.5119295
• Log P: 4.5119324
• Molar Refractivity: 79.4231 cm^3
• Polarizability: 30.212269 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