methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate

• ChemBase ID: 95207
• Molecular Formular: C9H10F3NO3
• Molecular Mass: 237.1758096
• Monoisotopic Mass: 237.06127785
• SMILES: O=C(/C(=C(/N)\C)/C=C/C(=O)C(F)(F)F)OC
• Canonical SMILES: COC(=O)/C(=C(/N)\C)/C=C/C(=O)C(F)(F)F
• InChI: InChI=1S/C9H10F3NO3/c1-5(13)6(8(15)16-2)3-4-7(14)9(10,11)12/h3-4H,13H2,1-2H3
• InChIKey: CAPMVVIFURWOMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
• IUPAC Traditional name: methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
• Synonyms: Methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate

Database IDs

• MDL Number: MFCD09998087
• PubChem SID: 162081857
• PubChem CID: 6394593

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.167697
• LogD (pH = 7.4): 1.1809725
• Log P: 1.1811444
• Molar Refractivity: 52.3939 cm^3
• Polarizability: 18.391754 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true