3,3-difluoro-1-iodo-1-trimethylsilyloctan-4-one

C11H21F2IOSi — CID 11002939

IUPAC3,3-difluoro-1-iodo-1-trimethylsilyloctan-4-one
SMILESCCCCC(=O)C(F)(F)CC(I)[Si](C)(C)C
InChIInChI=1S/C11H21F2IOSi/c1-5-6-7-9(15)11(12,13)8-10(14)16(2,3)4/h10H,5-8H2,1-4H3
InChIKeyLHMKLACHIYBAFW-UHFFFAOYSA-N
MW362.27 g/mol
LogP4.45
Rot. Bonds7

About 3,3-difluoro-1-iodo-1-trimethylsilyloctan-4-one

3,3-difluoro-1-iodo-1-trimethylsilyloctan-4-one (PubChem CID 11002939) has the molecular formula C11H21F2IOSi and a molecular weight of 362.27 g/mol. Its IUPAC name is 3,3-difluoro-1-iodo-1-trimethylsilyloctan-4-one.

Molecular Properties

Compound Name3,3-difluoro-1-iodo-1-trimethylsilyloctan-4-one
PubChem CID11002939
Molecular FormulaC11H21F2IOSi
Molecular Weight362.27 g/mol
Exact Mass362.04
IUPAC Name3,3-difluoro-1-iodo-1-trimethylsilyloctan-4-one
SMILESCCCCC(=O)C(F)(F)CC(I)[Si](C)(C)C
InChIInChI=1S/C11H21F2IOSi/c1-5-6-7-9(15)11(12,13)8-10(14)16(2,3)4/h10H,5-8H2,1-4H3
InChIKeyLHMKLACHIYBAFW-UHFFFAOYSA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-iodo-1-trimethylsilyloctan-4-one?
The IUPAC name of 3,3-difluoro-1-iodo-1-trimethylsilyloctan-4-one (CID 11002939) is 3,3-difluoro-1-iodo-1-trimethylsilyloctan-4-one.
What is the SMILES notation for 3,3-difluoro-1-iodo-1-trimethylsilyloctan-4-one?
The canonical SMILES for 3,3-difluoro-1-iodo-1-trimethylsilyloctan-4-one is CCCCC(=O)C(F)(F)CC(I)[Si](C)(C)C.
What is the InChIKey of 3,3-difluoro-1-iodo-1-trimethylsilyloctan-4-one?
The InChIKey is LHMKLACHIYBAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2IOSi/c1-5-6-7-9(15)11(12,13)8-10(14)16(2,3)4/h10H,5-8H2,1-4H3.
What are the key properties of 3,3-difluoro-1-iodo-1-trimethylsilyloctan-4-one?
3,3-difluoro-1-iodo-1-trimethylsilyloctan-4-one has a molecular weight of 362.27 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-iodo-1-trimethylsilyloctan-4-one is sourced from PubChem (CID 11002939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).