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

• ChemBase ID: 100224
• Molecular Formular: C12H14ClF3N2O2
• Molecular Mass: 310.6999696
• Monoisotopic Mass: 310.06959004
• SMILES: Cl.N(c1cc(ccc1)C(F)(F)F)/C(=C/C(=O)OCC)/N
• Canonical SMILES: CCOC(=O)/C=C(/Nc1cccc(c1)C(F)(F)F)\N.Cl
• InChI: InChI=1S/C12H13F3N2O2.ClH/c1-2-19-11(18)7-10(16)17-9-5-3-4-8(6-9)12(13,14)15;/h3-7,17H,2,16H2,1H3;1H
• InChIKey: CCSFNQCUUAAHNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00243964
• PubChem SID: 162087385
• PubChem CID: 44717728

CALCULATED PROPERTIES

• Acid pKa: 17.288635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5873759
• LogD (pH = 7.4): 2.631035
• Log P: 2.6316211
• Molar Refractivity: 75.687 cm^3
• Polarizability: 23.532057 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C

Safety Information

• Storage Warning: Irritant