ethyl 3-amino-3-{[4-(trifluoromethoxy)phenyl]amino}prop-2-enoate hydrochloride

• ChemBase ID: 100223
• Molecular Formular: C12H14ClF3N2O3
• Molecular Mass: 326.6993696
• Monoisotopic Mass: 326.06450466
• SMILES: N(c1ccc(cc1)OC(F)(F)F)/C(=C/C(=O)OCC)/N.Cl
• Canonical SMILES: CCOC(=O)/C=C(/Nc1ccc(cc1)OC(F)(F)F)\N.Cl
• InChI: InChI=1S/C12H13F3N2O3.ClH/c1-2-19-11(18)7-10(16)17-8-3-5-9(6-4-8)20-12(13,14)15;/h3-7,17H,2,16H2,1H3;1H
• InChIKey: UYNNQLSVNQHBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-3-{[4-(trifluoromethoxy)phenyl]amino}prop-2-enoate hydrochloride
• IUPAC Traditional name: ethyl 3-amino-3-{[4-(trifluoromethoxy)phenyl]amino}prop-2-enoate hydrochloride
• Synonyms: Ethyl 3-amino-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-oate hydrochloride 97%

Database IDs

• MDL Number: MFCD00243911
• PubChem SID: 162086282
• PubChem CID: 44717727

CALCULATED PROPERTIES

• Acid pKa: 18.273163
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1370795
• LogD (pH = 7.4): 3.1842484
• Log P: 3.1848843
• Molar Refractivity: 72.7836 cm^3
• Polarizability: 24.31174 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-171°C

Safety Information

• Storage Warning: Irritant