trifluoroacetic acid ethyl (2E)-5-(3-aminophenyl)pent-2-en-4-ynoate

• ChemBase ID: 160415
• Molecular Formular: C15H14F3NO4
• Molecular Mass: 329.2711696
• Monoisotopic Mass: 329.08749259
• SMILES: c1cc(cc(c1)C#C/C=C/C(=O)OCC)N.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.CCOC(=O)/C=C/C#Cc1cccc(c1)N
• InChI: InChI=1S/C13H13NO2.C2HF3O2/c1-2-16-13(15)9-4-3-6-11-7-5-8-12(14)10-11;3-2(4,5)1(6)7/h4-5,7-10H,2,14H2,1H3;(H,6,7)/b9-4+
• InChIKey: ZTGSSAPOWVFJQB-JOKMOOFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoroacetic acid ethyl (2E)-5-(3-aminophenyl)pent-2-en-4-ynoate
• IUPAC Traditional name: trifluoroacetic acid ethyl (2E)-5-(3-aminophenyl)pent-2-en-4-ynoate
• Synonyms: (E)-5-(3-Aminophenyl)-2-penten-4-ynoic Acid Ethyl Ester Trifluoroacetic Acid

Database IDs

• PubChem SID: 162254550
• PubChem CID: 71313336

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.424586
• LogD (pH = 7.4): 2.4342155
• Log P: 2.4343398
• Molar Refractivity: 62.9099 cm^3
• Polarizability: 23.773895 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - A625800

Intermediate in the synthesis of Oxamflatin (O845090)