tris(1,1,1,3,3,3-hexafluoropropan-2-one);iron

C9F18FeO3 — CID 159237842

IUPACtris(1,1,1,3,3,3-hexafluoropropan-2-one);iron
SMILESO=C(C(F)(F)F)C(F)(F)F.O=C(C(F)(F)F)C(F)(F)F.O=C(C(F)(F)F)C(F)(F)F.[Fe]
InChIInChI=1S/3C3F6O.Fe/c3*4-2(5,6)1(10)3(7,8)9;
InChIKeyKTSASPFGNZTWII-UHFFFAOYSA-N
MW553.90 g/mol
LogP5.04
Rot. Bonds

About tris(1,1,1,3,3,3-hexafluoropropan-2-one);iron

tris(1,1,1,3,3,3-hexafluoropropan-2-one);iron (PubChem CID 159237842) has the molecular formula C9F18FeO3 and a molecular weight of 553.90 g/mol. Its IUPAC name is tris(1,1,1,3,3,3-hexafluoropropan-2-one);iron.

Molecular Properties

Compound Nametris(1,1,1,3,3,3-hexafluoropropan-2-one);iron
PubChem CID159237842
Molecular FormulaC9F18FeO3
Molecular Weight553.90 g/mol
Exact Mass553.89
IUPAC Nametris(1,1,1,3,3,3-hexafluoropropan-2-one);iron
SMILESO=C(C(F)(F)F)C(F)(F)F.O=C(C(F)(F)F)C(F)(F)F.O=C(C(F)(F)F)C(F)(F)F.[Fe]
InChIInChI=1S/3C3F6O.Fe/c3*4-2(5,6)1(10)3(7,8)9;
InChIKeyKTSASPFGNZTWII-UHFFFAOYSA-N
XLogP5.04
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.90
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(1,1,1,3,3,3-hexafluoropropan-2-one);iron?
The IUPAC name of tris(1,1,1,3,3,3-hexafluoropropan-2-one);iron (CID 159237842) is tris(1,1,1,3,3,3-hexafluoropropan-2-one);iron.
What is the SMILES notation for tris(1,1,1,3,3,3-hexafluoropropan-2-one);iron?
The canonical SMILES for tris(1,1,1,3,3,3-hexafluoropropan-2-one);iron is O=C(C(F)(F)F)C(F)(F)F.O=C(C(F)(F)F)C(F)(F)F.O=C(C(F)(F)F)C(F)(F)F.[Fe].
What is the InChIKey of tris(1,1,1,3,3,3-hexafluoropropan-2-one);iron?
The InChIKey is KTSASPFGNZTWII-UHFFFAOYSA-N. The full InChI is InChI=1S/3C3F6O.Fe/c3*4-2(5,6)1(10)3(7,8)9;.
What are the key properties of tris(1,1,1,3,3,3-hexafluoropropan-2-one);iron?
tris(1,1,1,3,3,3-hexafluoropropan-2-one);iron has a molecular weight of 553.90 g/mol, XLogP of 5.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1,1,3,3,3-hexafluoropropan-2-one);iron is sourced from PubChem (CID 159237842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).