1,1,1-trifluoro-4-[(furan-2-ylmethyl)amino]but-3-en-2-one

• ChemBase ID: 95200
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: o1c(ccc1)CN/C=C/C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)/C=C/NCc1ccco1
• InChI: InChI=1S/C9H8F3NO2/c10-9(11,12)8(14)3-4-13-6-7-2-1-5-15-7/h1-5,13H,6H2
• InChIKey: XWOHWPQMGNIJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-4-[(furan-2-ylmethyl)amino]but-3-en-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-4-[(furan-2-ylmethyl)amino]but-3-en-2-one
• Synonyms: 1,1,1-Trifluoro-4-[(2-furylmethyl)amino]but-3-en-2-one

Database IDs

• MDL Number: MFCD00278664
• PubChem SID: 162081850
• PubChem CID: 5709074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9844999
• LogD (pH = 7.4): 1.9846069
• Log P: 1.9846082
• Molar Refractivity: 47.266 cm^3
• Polarizability: 16.909004 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true