1,1,1-trifluoro-3-iodobut-2-ene

• ChemBase ID: 93825
• Molecular Formular: C4H4F3I
• Molecular Mass: 235.9742396
• Monoisotopic Mass: 235.93098279
• SMILES: I/C(=C/C(F)(F)F)/C
• Canonical SMILES: C/C(=C\C(F)(F)F)/I
• InChI: InChI=1S/C4H4F3I/c1-3(8)2-4(5,6)7/h2H,1H3
• InChIKey: FUJZKLJZJYRSNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-iodobut-2-ene
• IUPAC Traditional name: 1,1,1-trifluoro-3-iodobut-2-ene
• Synonyms: 2-Iodo-4,4,4-trifluorobut-2-ene

Database IDs

• MDL Number: MFCD07368713
• PubChem SID: 162080490
• PubChem CID: 5709644

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5723078
• LogD (pH = 7.4): 2.5723078
• Log P: 2.5723078
• Molar Refractivity: 35.7602 cm^3
• Polarizability: 12.9372 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant