1,1,1,2,2,6,6,6-octafluoro-5-(2,2,2-trifluoroethylimino)hexan-3-one

C8H4F11NO — CID 15051446

IUPAC1,1,1,2,2,6,6,6-octafluoro-5-(2,2,2-trifluoroethylimino)hexan-3-one
SMILESO=C(C/C(=N/CC(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F11NO/c9-5(10,11)2-20-3(7(14,15)16)1-4(21)6(12,13)8(17,18)19/h1-2H2/b20-3-
InChIKeyQARLZRKHYULCER-DYUKFFQPSA-N
MW339.10 g/mol
LogP3.71
Rot. Bonds4

About 1,1,1,2,2,6,6,6-octafluoro-5-(2,2,2-trifluoroethylimino)hexan-3-one

1,1,1,2,2,6,6,6-octafluoro-5-(2,2,2-trifluoroethylimino)hexan-3-one (PubChem CID 15051446) has the molecular formula C8H4F11NO and a molecular weight of 339.10 g/mol. Its IUPAC name is 1,1,1,2,2,6,6,6-octafluoro-5-(2,2,2-trifluoroethylimino)hexan-3-one.

Molecular Properties

Compound Name1,1,1,2,2,6,6,6-octafluoro-5-(2,2,2-trifluoroethylimino)hexan-3-one
PubChem CID15051446
Molecular FormulaC8H4F11NO
Molecular Weight339.10 g/mol
Exact Mass339.01
IUPAC Name1,1,1,2,2,6,6,6-octafluoro-5-(2,2,2-trifluoroethylimino)hexan-3-one
SMILESO=C(C/C(=N/CC(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H4F11NO/c9-5(10,11)2-20-3(7(14,15)16)1-4(21)6(12,13)8(17,18)19/h1-2H2/b20-3-
InChIKeyQARLZRKHYULCER-DYUKFFQPSA-N
XLogP3.71
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.10
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,6,6,6-octafluoro-5-(2,2,2-trifluoroethylimino)hexan-3-one?
The IUPAC name of 1,1,1,2,2,6,6,6-octafluoro-5-(2,2,2-trifluoroethylimino)hexan-3-one (CID 15051446) is 1,1,1,2,2,6,6,6-octafluoro-5-(2,2,2-trifluoroethylimino)hexan-3-one.
What is the SMILES notation for 1,1,1,2,2,6,6,6-octafluoro-5-(2,2,2-trifluoroethylimino)hexan-3-one?
The canonical SMILES for 1,1,1,2,2,6,6,6-octafluoro-5-(2,2,2-trifluoroethylimino)hexan-3-one is O=C(C/C(=N/CC(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,6,6,6-octafluoro-5-(2,2,2-trifluoroethylimino)hexan-3-one?
The InChIKey is QARLZRKHYULCER-DYUKFFQPSA-N. The full InChI is InChI=1S/C8H4F11NO/c9-5(10,11)2-20-3(7(14,15)16)1-4(21)6(12,13)8(17,18)19/h1-2H2/b20-3-.
What are the key properties of 1,1,1,2,2,6,6,6-octafluoro-5-(2,2,2-trifluoroethylimino)hexan-3-one?
1,1,1,2,2,6,6,6-octafluoro-5-(2,2,2-trifluoroethylimino)hexan-3-one has a molecular weight of 339.10 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,6,6,6-octafluoro-5-(2,2,2-trifluoroethylimino)hexan-3-one is sourced from PubChem (CID 15051446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).