1,3-diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate

• ChemBase ID: 93638
• Molecular Formular: C14H15F3O4
• Molecular Mass: 304.2617096
• Monoisotopic Mass: 304.09224362
• SMILES: O(C(=O)C(c1cc(ccc1)C(F)(F)F)C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)C(c1cccc(c1)C(F)(F)F)C(=O)OCC
• InChI: InChI=1S/C14H15F3O4/c1-3-20-12(18)11(13(19)21-4-2)9-6-5-7-10(8-9)14(15,16)17/h5-8,11H,3-4H2,1-2H3
• InChIKey: XUVNJTKVYGCXEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-[3-(trifluoromethyl)phenyl]propanedioate
• Synonyms: Diethyl 2-(3-trifluoromethylphenyl)malonate

Database IDs

• CAS Number: 1997-28-0
• MDL Number: MFCD04039209
• PubChem SID: 162080323
• PubChem CID: 2782661

CALCULATED PROPERTIES

• Acid pKa: 4.604927
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2839525
• LogD (pH = 7.4): 0.57752925
• Log P: 3.2289255
• Molar Refractivity: 68.6664 cm^3
• Polarizability: 26.00236 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant