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

C15H15F9FeO6 — CID 136656387

IUPACiron;bis((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one);(E)-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;/b3-2+;2*3-2-;
InChIKeyKXFWWQPONYCXPW-PJFPACTGSA-N
MW518.11 g/mol
LogP4.74
Rot. Bonds3

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

iron;bis((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one);(E)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one (PubChem CID 136656387) has the molecular formula C15H15F9FeO6 and a molecular weight of 518.11 g/mol. Its IUPAC name is iron;bis((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one);(E)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Nameiron;bis((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one);(E)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one
PubChem CID136656387
Molecular FormulaC15H15F9FeO6
Molecular Weight518.11 g/mol
Exact Mass518.01
IUPAC Nameiron;bis((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one);(E)-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;/b3-2+;2*3-2-;
InChIKeyKXFWWQPONYCXPW-PJFPACTGSA-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;bis((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one);(E)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one?
The IUPAC name of iron;bis((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one);(E)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one (CID 136656387) is iron;bis((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one);(E)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one.
What is the SMILES notation for iron;bis((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one);(E)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one?
The canonical SMILES for iron;bis((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one);(E)-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;bis((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one);(E)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one?
The InChIKey is KXFWWQPONYCXPW-PJFPACTGSA-N. The full InChI is InChI=1S/3C5H5F3O2.Fe/c3*1-3(9)2-4(10)5(6,7)8;/h3*2,9H,1H3;/b3-2+;2*3-2-;.
What are the key properties of iron;bis((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one);(E)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one?
iron;bis((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one);(E)-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;bis((Z)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one);(E)-1,1,1-trifluoro-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 136656387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).