2-(2-hydroxyethoxy)ethyl 2-{[3-(trifluoromethyl)phenyl]amino}(2H4)benzoate

• ChemBase ID: 168809
• Molecular Formular: C18H18F3NO4
• Molecular Mass: 369.3350296
• Monoisotopic Mass: 369.11879272
• SMILES: c1cccc(c1C(=O)OCCOCCO)Nc1cccc(c1)C(F)(F)F
• Canonical SMILES: OCCOCCOC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2
• InChIKey: XILVEPYQJIOVNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethoxy)ethyl 2-{[3-(trifluoromethyl)phenyl]amino}(^2H₄)benzoate
• IUPAC Traditional name: 2-(2-hydroxyethoxy)ethyl 2-{[3-(trifluoromethyl)phenyl]amino}(^2H₄)benzoate
• Synonyms: Reumon-d4; 2-[[3-(Trifluoromethyl)phenyl]amino]benzoic Acid-d4 2-(2-Hydroxyethoxy)ethyl Ester; 2-(2-Hydroxyethoxy)ethyl-d4 Fufenamate; Bayrogel-d4; Rheumon-d4; Traumon Gel-d4; Etofenamate-d4

Database IDs

• PubChem SID: 162262941
• PubChem CID: 71316691

CALCULATED PROPERTIES

• Acid pKa: 15.121155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.8574195
• LogD (pH = 7.4): 4.8574195
• Log P: 4.8574195
• Molar Refractivity: 89.879 cm^3
• Polarizability: 33.480324 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E933137

Medication used to alleviate joint and muscle pain.

REFERENCES

• Sen, M., et al.: Eur. J. Gen. Med., 7, 49 (2010)
• Dresen, S., et al.: Anal. Bioanal. Chem., 396, 2425 (2010)