1-ethyl 3-methyl 2,2-bis(trifluoromethyl)propanedioate

• ChemBase ID: 93272
• Molecular Formular: C8H8F6O4
• Molecular Mass: 282.1371392
• Monoisotopic Mass: 282.03267806
• SMILES: FC(C(C(=O)OCC)(C(=O)OC)C(F)(F)F)(F)F
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(C(F)(F)F)C(=O)OC
• InChI: InChI=1S/C8H8F6O4/c1-3-18-5(16)6(4(15)17-2,7(9,10)11)8(12,13)14/h3H2,1-2H3
• InChIKey: CQKNKATTXVPVLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl 3-methyl 2,2-bis(trifluoromethyl)propanedioate
• IUPAC Traditional name: 1-ethyl 3-methyl 2,2-bis(trifluoromethyl)propanedioate
• Synonyms: Ethyl methyl 2,2-bis(trifluoromethyl)propane-1,3-dioate

Database IDs

• MDL Number: MFCD01320713
• PubChem SID: 162079957
• PubChem CID: 2737202

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1453335
• LogD (pH = 7.4): 2.1453335
• Log P: 2.1453335
• Molar Refractivity: 44.2151 cm^3
• Polarizability: 16.835262 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable