butan-2-one;bis(fluorine-18(1-));1-(18F)fluoropropan-2-one;molecular iodine;propan(18F)oyl fluoride;triiodide

C10H18F4I5O3-3 — CID 160761756

IUPACbutan-2-one;bis(fluorine-18(1-));1-(18F)fluoropropan-2-one;molecular iodine;propan(18F)oyl fluoride;triiodide
SMILESCC(=O)C[18F].CCC(=O)[18F].CCC(C)=O.II.I[I-]I.[18F-].[18F-]
InChIInChI=1S/C4H8O.2C3H5FO.2FH.I3.I2/c1-3-4(2)5;1-3(5)2-4;1-2-3(4)5;;;1-3-2;1-2/h3H2,1-2H3;2*2H2,1H3;2*1H;;/q;;;;;-1;/p-2/i;2*4-1;2*1-1;;
InChIKeyFAIKZYUXRKNGPI-CTLJFTJCSA-L
MW892.77 g/mol
LogP-3.02
Rot. Bonds3

About butan-2-one;bis(fluorine-18(1-));1-(18F)fluoropropan-2-one;molecular iodine;propan(18F)oyl fluoride;triiodide

butan-2-one;bis(fluorine-18(1-));1-(18F)fluoropropan-2-one;molecular iodine;propan(18F)oyl fluoride;triiodide (PubChem CID 160761756) has the molecular formula C10H18F4I5O3-3 and a molecular weight of 892.77 g/mol. Its IUPAC name is butan-2-one;bis(fluorine-18(1-));1-(18F)fluoropropan-2-one;molecular iodine;propan(18F)oyl fluoride;triiodide.

Molecular Properties

Compound Namebutan-2-one;bis(fluorine-18(1-));1-(18F)fluoropropan-2-one;molecular iodine;propan(18F)oyl fluoride;triiodide
PubChem CID160761756
Molecular FormulaC10H18F4I5O3-3
Molecular Weight892.77 g/mol
Exact Mass892.65
IUPAC Namebutan-2-one;bis(fluorine-18(1-));1-(18F)fluoropropan-2-one;molecular iodine;propan(18F)oyl fluoride;triiodide
SMILESCC(=O)C[18F].CCC(=O)[18F].CCC(C)=O.II.I[I-]I.[18F-].[18F-]
InChIInChI=1S/C4H8O.2C3H5FO.2FH.I3.I2/c1-3-4(2)5;1-3(5)2-4;1-2-3(4)5;;;1-3-2;1-2/h3H2,1-2H3;2*2H2,1H3;2*1H;;/q;;;;;-1;/p-2/i;2*4-1;2*1-1;;
InChIKeyFAIKZYUXRKNGPI-CTLJFTJCSA-L
XLogP-3.02
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500892.77
LogP ≤ 5-3.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(butan-2-one);methane
CID 160665705
butan-2-one;ethane
CID 158905935
butan-2-one;methanol;hydrate
CID 18949731
butan-2-one;methane;propan-2-one
CID 159882043
butan-2-one;oxotin
CID 57474512
acetylene;butan-2-one
CID 145415849
butan-2-one;methane;propan-2-one
CID 157260382
butan-2-one;ethane;propane
CID 169173049
butane-2,3-dione;butan-2-one
CID 158086231
1-fluoropropan-2-one;methane;tetrafluoromethane
CID 159658714
butan-2-one;bis(2,2-dimethylpropane)
CID 162008029
boric acid;butan-2-one
CID 88852757

Frequently Asked Questions

What is the IUPAC name of butan-2-one;bis(fluorine-18(1-));1-(18F)fluoropropan-2-one;molecular iodine;propan(18F)oyl fluoride;triiodide?
The IUPAC name of butan-2-one;bis(fluorine-18(1-));1-(18F)fluoropropan-2-one;molecular iodine;propan(18F)oyl fluoride;triiodide (CID 160761756) is butan-2-one;bis(fluorine-18(1-));1-(18F)fluoropropan-2-one;molecular iodine;propan(18F)oyl fluoride;triiodide.
What is the SMILES notation for butan-2-one;bis(fluorine-18(1-));1-(18F)fluoropropan-2-one;molecular iodine;propan(18F)oyl fluoride;triiodide?
The canonical SMILES for butan-2-one;bis(fluorine-18(1-));1-(18F)fluoropropan-2-one;molecular iodine;propan(18F)oyl fluoride;triiodide is CC(=O)C[18F].CCC(=O)[18F].CCC(C)=O.II.I[I-]I.[18F-].[18F-].
What is the InChIKey of butan-2-one;bis(fluorine-18(1-));1-(18F)fluoropropan-2-one;molecular iodine;propan(18F)oyl fluoride;triiodide?
The InChIKey is FAIKZYUXRKNGPI-CTLJFTJCSA-L. The full InChI is InChI=1S/C4H8O.2C3H5FO.2FH.I3.I2/c1-3-4(2)5;1-3(5)2-4;1-2-3(4)5;;;1-3-2;1-2/h3H2,1-2H3;2*2H2,1H3;2*1H;;/q;;;;;-1;/p-2/i;2*4-1;2*1-1;;.
What are the key properties of butan-2-one;bis(fluorine-18(1-));1-(18F)fluoropropan-2-one;molecular iodine;propan(18F)oyl fluoride;triiodide?
butan-2-one;bis(fluorine-18(1-));1-(18F)fluoropropan-2-one;molecular iodine;propan(18F)oyl fluoride;triiodide has a molecular weight of 892.77 g/mol, XLogP of -3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;bis(fluorine-18(1-));1-(18F)fluoropropan-2-one;molecular iodine;propan(18F)oyl fluoride;triiodide is sourced from PubChem (CID 160761756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).