iron;tris((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one)

C15H15F9FeO6 — CID 135418576

IUPACiron;tris((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one)
SMILESC/C(O)=C/C(=O)C(F)(F)F.C/C(O)=C/C(=O)C(F)(F)F.C/C(O)=C/C(=O)C(F)(F)F.[Fe]
InChIInChI=1S/3C5H5F3O2.Fe/c3*1-3(9)2-4(10)5(6,7)8;/h3*2,9H,1H3;/b3*3-2-;
InChIKeyKXFWWQPONYCXPW-IQMQLBNYSA-N
MW518.11 g/mol
LogP4.74
Rot. Bonds3

About iron;tris((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one)

iron;tris((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one) (PubChem CID 135418576) has the molecular formula C15H15F9FeO6 and a molecular weight of 518.11 g/mol. Its IUPAC name is iron;tris((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one).

Molecular Properties

Compound Nameiron;tris((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one)
PubChem CID135418576
Molecular FormulaC15H15F9FeO6
Molecular Weight518.11 g/mol
Exact Mass518.01
IUPAC Nameiron;tris((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one)
SMILESC/C(O)=C/C(=O)C(F)(F)F.C/C(O)=C/C(=O)C(F)(F)F.C/C(O)=C/C(=O)C(F)(F)F.[Fe]
InChIInChI=1S/3C5H5F3O2.Fe/c3*1-3(9)2-4(10)5(6,7)8;/h3*2,9H,1H3;/b3*3-2-;
InChIKeyKXFWWQPONYCXPW-IQMQLBNYSA-N
XLogP4.74
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.11
LogP ≤ 54.74
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 iron;tris((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one)?
The IUPAC name of iron;tris((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one) (CID 135418576) is iron;tris((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one).
What is the SMILES notation for iron;tris((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one)?
The canonical SMILES for iron;tris((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one) is C/C(O)=C/C(=O)C(F)(F)F.C/C(O)=C/C(=O)C(F)(F)F.C/C(O)=C/C(=O)C(F)(F)F.[Fe].
What is the InChIKey of iron;tris((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one)?
The InChIKey is KXFWWQPONYCXPW-IQMQLBNYSA-N. The full InChI is InChI=1S/3C5H5F3O2.Fe/c3*1-3(9)2-4(10)5(6,7)8;/h3*2,9H,1H3;/b3*3-2-;.
What are the key properties of iron;tris((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one)?
iron;tris((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one) has a molecular weight of 518.11 g/mol, XLogP of 4.74, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron;tris((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one) is sourced from PubChem (CID 135418576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).