2-(4-fluoronaphthalen-1-yl)propanoic acid

• ChemBase ID: 797838
• Molecular Formular: C13H11FO2
• Molecular Mass: 218.2236432
• Monoisotopic Mass: 218.07430781
• SMILES: C(=O)(C(C)c1c2ccccc2c(cc1)F)O
• Canonical SMILES: OC(=O)C(c1ccc(c2c1cccc2)F)C
• InChI: InChI=1S/C13H11FO2/c1-8(13(15)16)9-6-7-12(14)11-5-3-2-4-10(9)11/h2-8H,1H3,(H,15,16)
• InChIKey: IMYJLWBXEMLBIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoronaphthalen-1-yl)propanoic acid
• IUPAC Traditional name: 2-(4-fluoronaphthalen-1-yl)propanoic acid
• Synonyms: 2-(4-Fluoro-naphthalen-1-yl)-propionic acid

CALCULATED PROPERTIES

• Acid pKa: 4.3692136
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1261003
• LogD (pH = 7.4): 0.37461644
• Log P: 3.286159
• Molar Refractivity: 58.6067 cm^3
• Polarizability: 23.51156 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%