5-[3-(trifluoromethyl)phenoxymethyl]furan-2-carboxylic acid

• ChemBase ID: 71738
• Molecular Formular: C13H9F3O4
• Molecular Mass: 286.2033696
• Monoisotopic Mass: 286.04529343
• SMILES: o1c(ccc1C(=O)O)COc1cc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(o1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H9F3O4/c14-13(15,16)8-2-1-3-9(6-8)19-7-10-4-5-11(20-10)12(17)18/h1-6H,7H2,(H,17,18)
• InChIKey: OJENWIFMNHMEFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(trifluoromethyl)phenoxymethyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[3-(trifluoromethyl)phenoxymethyl]furan-2-carboxylic acid
• Synonyms: 5-{[3-(Trifluoromethyl)phenoxy]-methyl}-2-furoic acid

Database IDs

• PubChem SID: 162104012
• PubChem CID: 4683152

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6965658
• LogD (pH = 7.4): -0.40390489
• Log P: 3.0557268
• Molar Refractivity: 62.6321 cm^3
• Polarizability: 22.998367 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT