trifluoroacetic acid methyl 3-(2-{2-[2-(2-aminoethoxy)ethoxy]ethoxy}ethoxy)benzoate

• ChemBase ID: 160532
• Molecular Formular: C18H26F3NO8
• Molecular Mass: 441.3961496
• Monoisotopic Mass: 441.16105146
• SMILES: c1cc(cc(c1)OCCOCCOCCOCCN)C(=O)OC.C(=O)(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.NCCOCCOCCOCCOc1cccc(c1)C(=O)OC
• InChI: InChI=1S/C16H25NO6.C2HF3O2/c1-19-16(18)14-3-2-4-15(13-14)23-12-11-22-10-9-21-8-7-20-6-5-17;3-2(4,5)1(6)7/h2-4,13H,5-12,17H2,1H3;(H,6,7)
• InChIKey: ILGXRRPEQWBVKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoroacetic acid methyl 3-(2-{2-[2-(2-aminoethoxy)ethoxy]ethoxy}ethoxy)benzoate
• IUPAC Traditional name: trifluoroacetic acid methyl 3-(2-{2-[2-(2-aminoethoxy)ethoxy]ethoxy}ethoxy)benzoate
• Synonyms: 3-(11-Amino-3,6,9-trioxaundecanoxy)benzoic Acid Methyl Ester Trifluoracetic Acid salt

Database IDs

• PubChem SID: 162254667
• PubChem CID: 71313369

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1019628
• LogD (pH = 7.4): -1.1262746
• Log P: 0.8811412
• Molar Refractivity: 85.6268 cm^3
• Polarizability: 33.804672 Å^3
• Polar Surface Area: 89.24 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethylformamide; Ethanol; Methanol
• Apperance: Colorless Oil