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

• ChemBase ID: 20020
• Molecular Formular: C16H12FNO
• Molecular Mass: 253.2709832
• Monoisotopic Mass: 253.09029223
• SMILES: c1(c(cc(cc1)F)N)Oc1cc2c(cc1)cccc2
• Canonical SMILES: Fc1ccc(c(c1)N)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C16H12FNO/c17-13-6-8-16(15(18)10-13)19-14-7-5-11-3-1-2-4-12(11)9-14/h1-10H,18H2
• InChIKey: ITYQZIWZJRYBMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(naphthalen-2-yloxy)aniline
• IUPAC Traditional name: 5-fluoro-2-(naphthalen-2-yloxy)aniline
• Synonyms: 5-Fluoro-2-(2-naphthyloxy)aniline

Database IDs

• MDL Number: MFCD08687872
• PubChem SID: 160983327
• PubChem CID: 12295882

CALCULATED PROPERTIES

• Acid pKa: 19.13166
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7766175
• LogD (pH = 7.4): 3.7767837
• Log P: 3.7767859
• Molar Refractivity: 73.6658 cm^3
• Polarizability: 28.96836 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false