(2E)-1,1,1-trifluoro-3-nitrobut-2-ene

• ChemBase ID: 264136
• Molecular Formular: C4H4F3NO2
• Molecular Mass: 155.0752696
• Monoisotopic Mass: 155.01941303
• SMILES: [N+](=O)(/C(=C/C(F)(F)F)/C)[O-]
• Canonical SMILES: C/C(=C\C(F)(F)F)/[N+](=O)[O-]
• InChI: InChI=1S/C4H4F3NO2/c1-3(8(9)10)2-4(5,6)7/h2H,1H3/b3-2+
• InChIKey: LCWQUYWZQHRBAS-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1,1,1-trifluoro-3-nitrobut-2-ene
• IUPAC Traditional name: (2E)-1,1,1-trifluoro-3-nitrobut-2-ene
• Synonyms: (2E)-1,1,1-trifluoro-3-nitrobut-2-ene

Database IDs

• MDL Number: MFCD09738674
• PubChem SID: 164320046
• PubChem CID: 16791878

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3476105
• LogD (pH = 7.4): 1.3476105
• Log P: 1.3476105
• Molar Refractivity: 28.7049 cm^3
• Polarizability: 9.641694 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.677

Product Information

• Purity: 95%