1,4-dimethyl 2-{[4-(trifluoromethyl)phenyl]amino}but-2-enedioate

• ChemBase ID: 96513
• Molecular Formular: C13H12F3NO4
• Molecular Mass: 303.2338896
• Monoisotopic Mass: 303.07184253
• SMILES: N(c1ccc(cc1)C(F)(F)F)/C(=C/C(=O)OC)/C(=O)OC
• Canonical SMILES: COC(=O)/C(=C\C(=O)OC)/Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H12F3NO4/c1-20-11(18)7-10(12(19)21-2)17-9-5-3-8(4-6-9)13(14,15)16/h3-7,17H,1-2H3
• InChIKey: QRBIIAJFVJMRAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-{[4-(trifluoromethyl)phenyl]amino}but-2-enedioate
• IUPAC Traditional name: 1,4-dimethyl 2-{[4-(trifluoromethyl)phenyl]amino}but-2-enedioate
• Synonyms: dimethyl 2-[4-(trifluoromethyl)anilino]but-2-enedioate

Database IDs

• MDL Number: MFCD00278334
• PubChem SID: 162083162
• PubChem CID: 5709496

CALCULATED PROPERTIES

• Acid pKa: 10.8206005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5110312
• LogD (pH = 7.4): 2.5108764
• Log P: 2.511033
• Molar Refractivity: 70.0768 cm^3
• Polarizability: 25.124886 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true