ethyl 5-amino-4-cyano-2-(trifluoromethyl)furan-3-carboxylate

• ChemBase ID: 258599
• Molecular Formular: C9H7F3N2O3
• Molecular Mass: 248.1586896
• Monoisotopic Mass: 248.04087675
• SMILES: c1(c(oc(c1C#N)N)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C#N)c(oc1C(F)(F)F)N
• InChI: InChI=1S/C9H7F3N2O3/c1-2-16-8(15)5-4(3-13)7(14)17-6(5)9(10,11)12/h2,14H2,1H3
• InChIKey: JVPDMOYDBMWBBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-4-cyano-2-(trifluoromethyl)furan-3-carboxylate
• IUPAC Traditional name: ethyl 5-amino-4-cyano-2-(trifluoromethyl)furan-3-carboxylate
• Synonyms: ethyl 5-amino-4-cyano-2-(trifluoromethyl)furan-3-carboxylate

Database IDs

• MDL Number: MFCD11857839
• PubChem SID: 164314509
• PubChem CID: 39870695

CALCULATED PROPERTIES

• Acid pKa: 15.352674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3880872
• LogD (pH = 7.4): 1.3880872
• Log P: 1.3880872
• Molar Refractivity: 50.8718 cm^3
• Polarizability: 18.0512 Å^3
• Polar Surface Area: 89.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.794

Product Information

• Purity: 95%