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

C30H21F9FeO6 — CID 50930578

IUPACiron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)
SMILESO=C(/C=C(\O)c1ccccc1)C(F)(F)F.O=C(/C=C(\O)c1ccccc1)C(F)(F)F.O=C(/C=C(\O)c1ccccc1)C(F)(F)F.[Fe]
InChIInChI=1S/3C10H7F3O2.Fe/c3*11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;/h3*1-6,14H;/b3*8-6-;
InChIKeyHSYMIZIYJCOMRM-WRAAWFJZSA-N
MW704.32 g/mol
LogP8.15
Rot. Bonds6

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

iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one) (PubChem CID 50930578) has the molecular formula C30H21F9FeO6 and a molecular weight of 704.32 g/mol. Its IUPAC name is iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one).

Molecular Properties

Compound Nameiron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)
PubChem CID50930578
Molecular FormulaC30H21F9FeO6
Molecular Weight704.32 g/mol
Exact Mass704.05
IUPAC Nameiron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)
SMILESO=C(/C=C(\O)c1ccccc1)C(F)(F)F.O=C(/C=C(\O)c1ccccc1)C(F)(F)F.O=C(/C=C(\O)c1ccccc1)C(F)(F)F.[Fe]
InChIInChI=1S/3C10H7F3O2.Fe/c3*11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;/h3*1-6,14H;/b3*8-6-;
InChIKeyHSYMIZIYJCOMRM-WRAAWFJZSA-N
XLogP8.15
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.32
LogP ≤ 58.15
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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Related Compounds

(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057
(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 26596819
1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one
CID 781038
(Z)-4-amino-1,1,1-trifluoro-4-phenylbut-3-en-2-one
CID 5372882
(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate
CID 14818454
1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one
CID 67503108
platinum(2+);bis((Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-ene-1-thiolate)
CID 5376687
(Z)-1,1,1-trifluoro-4-hydroxy-4-(3-nitrophenyl)but-3-en-2-one
CID 5347929
(Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 40572669
(Z)-1,1,1-trifluoro-4-hydroxy-4-pyridin-2-ylbut-3-en-2-one
CID 6917131
(E)-1,1,1-trifluoro-4-hydroxy-4-naphthalen-1-ylbut-3-en-2-one
CID 67502188
(Z)-4-(3,4-dichlorophenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 7147483

Frequently Asked Questions

What is the IUPAC name of iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)?
The IUPAC name of iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one) (CID 50930578) is iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one).
What is the SMILES notation for iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)?
The canonical SMILES for iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one) is O=C(/C=C(\O)c1ccccc1)C(F)(F)F.O=C(/C=C(\O)c1ccccc1)C(F)(F)F.O=C(/C=C(\O)c1ccccc1)C(F)(F)F.[Fe].
What is the InChIKey of iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)?
The InChIKey is HSYMIZIYJCOMRM-WRAAWFJZSA-N. The full InChI is InChI=1S/3C10H7F3O2.Fe/c3*11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7;/h3*1-6,14H;/b3*8-6-;.
What are the key properties of iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)?
iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one) has a molecular weight of 704.32 g/mol, XLogP of 8.15, 6 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-hydroxy-4-phenylbut-3-en-2-one) is sourced from PubChem (CID 50930578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).