4-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid

• ChemBase ID: 246555
• Molecular Formular: C12H8F3NO3
• Molecular Mass: 271.1920296
• Monoisotopic Mass: 271.04562778
• SMILES: n1c(cc(c2c1cccc2)OCC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cc(OCC(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C12H8F3NO3/c13-12(14,15)6-19-10-5-9(11(17)18)16-8-4-2-1-3-7(8)10/h1-5H,6H2,(H,17,18)
• InChIKey: UMAKMMZASHZIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid
• IUPAC Traditional name: 4-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid
• Synonyms: 4-(2,2,2-trifluoroethoxy)quinoline-2-carboxylic acid

Database IDs

• MDL Number: MFCD19481550
• PubChem SID: 164302465
• PubChem CID: 63373890

CALCULATED PROPERTIES

• Acid pKa: 0.98935664
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9589584
• LogD (pH = 7.4): -0.018051289
• Log P: 1.0263383
• Molar Refractivity: 58.7768 cm^3
• Polarizability: 22.987356 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 3.56

Product Information

• Purity: 95%