tris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron(3+)

C15H6F18FeO6+3 — CID 159734107

IUPACtris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron(3+)
SMILESO=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(C=C(O)C(F)(F)F)C(F)(F)F.[Fe+3]
InChIInChI=1S/3C5H2F6O2.Fe/c3*6-4(7,8)2(12)1-3(13)5(9,10)11;/h3*1,12H;/q;;;+3
InChIKeyNBPRJLXRDBDIFS-UHFFFAOYSA-N
MW680.02 g/mol
LogP6.36
Rot. Bonds3

About tris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron(3+)

tris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron(3+) (PubChem CID 159734107) has the molecular formula C15H6F18FeO6+3 and a molecular weight of 680.02 g/mol. Its IUPAC name is tris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron(3+).

Molecular Properties

Compound Nametris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron(3+)
PubChem CID159734107
Molecular FormulaC15H6F18FeO6+3
Molecular Weight680.02 g/mol
Exact Mass679.92
IUPAC Nametris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron(3+)
SMILESO=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(C=C(O)C(F)(F)F)C(F)(F)F.[Fe+3]
InChIInChI=1S/3C5H2F6O2.Fe/c3*6-4(7,8)2(12)1-3(13)5(9,10)11;/h3*1,12H;/q;;;+3
InChIKeyNBPRJLXRDBDIFS-UHFFFAOYSA-N
XLogP6.36
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.02
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron(3+)?
The IUPAC name of tris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron(3+) (CID 159734107) is tris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron(3+).
What is the SMILES notation for tris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron(3+)?
The canonical SMILES for tris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron(3+) is O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(C=C(O)C(F)(F)F)C(F)(F)F.[Fe+3].
What is the InChIKey of tris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron(3+)?
The InChIKey is NBPRJLXRDBDIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H2F6O2.Fe/c3*6-4(7,8)2(12)1-3(13)5(9,10)11;/h3*1,12H;/q;;;+3.
What are the key properties of tris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron(3+)?
tris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron(3+) has a molecular weight of 680.02 g/mol, XLogP of 6.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iron(3+) is sourced from PubChem (CID 159734107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).