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

• ChemBase ID: 19782
• Molecular Formular: C17H12F3NO
• Molecular Mass: 303.2784896
• Monoisotopic Mass: 303.08709867
• SMILES: C(c1cc(c(Oc2cc3c(cc2)cccc3)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1Oc1ccc2c(c1)cccc2)C(F)(F)F
• InChI: InChI=1S/C17H12F3NO/c18-17(19,20)13-6-8-16(15(21)10-13)22-14-7-5-11-3-1-2-4-12(11)9-14/h1-10H,21H2
• InChIKey: RLNSUQSLRUUVGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00170934
• PubChem SID: 160983089
• PubChem CID: 3653625

CALCULATED PROPERTIES

• Acid pKa: 19.853794
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5117126
• LogD (pH = 7.4): 4.5119295
• Log P: 4.5119324
• Molar Refractivity: 79.4231 cm^3
• Polarizability: 30.208494 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