1,3-dimethyl 5-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate

• ChemBase ID: 812704
• Molecular Formular: C17H13F3O4
• Molecular Mass: 338.2779296
• Monoisotopic Mass: 338.07659356
• SMILES: c1c(cc(cc1C(=O)OC)c1cc(ccc1)C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(cc(c1)c1cccc(c1)C(F)(F)F)C(=O)OC
• InChI: InChI=1S/C17H13F3O4/c1-23-15(21)12-6-11(7-13(8-12)16(22)24-2)10-4-3-5-14(9-10)17(18,19)20/h3-9H,1-2H3
• InChIKey: NMQZAJUECAMPRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
• Synonyms: DIMETHYL 3'-TRIFLUOROMETHYL BIPHENYL-3,5-DICARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.505274
• LogD (pH = 7.4): 4.505274
• Log P: 4.505274
• Molar Refractivity: 81.2185 cm^3
• Polarizability: 31.16274 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%