1,1,1,7,7,7-hexafluoro-2,6-dimethylhepta-2,5-dien-4-one

C9H8F6O — CID 91102746

IUPAC1,1,1,7,7,7-hexafluoro-2,6-dimethylhepta-2,5-dien-4-one
SMILESCC(=CC(=O)C=C(C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F6O/c1-5(8(10,11)12)3-7(16)4-6(2)9(13,14)15/h3-4H,1-2H3
InChIKeyLTFIWGGPBLBQPT-UHFFFAOYSA-N
MW246.15 g/mol
LogP3.57
Rot. Bonds2

About 1,1,1,7,7,7-hexafluoro-2,6-dimethylhepta-2,5-dien-4-one

1,1,1,7,7,7-hexafluoro-2,6-dimethylhepta-2,5-dien-4-one (PubChem CID 91102746) has the molecular formula C9H8F6O and a molecular weight of 246.15 g/mol. Its IUPAC name is 1,1,1,7,7,7-hexafluoro-2,6-dimethylhepta-2,5-dien-4-one.

Molecular Properties

Compound Name1,1,1,7,7,7-hexafluoro-2,6-dimethylhepta-2,5-dien-4-one
PubChem CID91102746
Molecular FormulaC9H8F6O
Molecular Weight246.15 g/mol
Exact Mass246.05
IUPAC Name1,1,1,7,7,7-hexafluoro-2,6-dimethylhepta-2,5-dien-4-one
SMILESCC(=CC(=O)C=C(C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H8F6O/c1-5(8(10,11)12)3-7(16)4-6(2)9(13,14)15/h3-4H,1-2H3
InChIKeyLTFIWGGPBLBQPT-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,7,7,7-hexafluoro-2,6-dimethylhepta-2,5-dien-4-one?
The IUPAC name of 1,1,1,7,7,7-hexafluoro-2,6-dimethylhepta-2,5-dien-4-one (CID 91102746) is 1,1,1,7,7,7-hexafluoro-2,6-dimethylhepta-2,5-dien-4-one.
What is the SMILES notation for 1,1,1,7,7,7-hexafluoro-2,6-dimethylhepta-2,5-dien-4-one?
The canonical SMILES for 1,1,1,7,7,7-hexafluoro-2,6-dimethylhepta-2,5-dien-4-one is CC(=CC(=O)C=C(C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,7,7,7-hexafluoro-2,6-dimethylhepta-2,5-dien-4-one?
The InChIKey is LTFIWGGPBLBQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6O/c1-5(8(10,11)12)3-7(16)4-6(2)9(13,14)15/h3-4H,1-2H3.
What are the key properties of 1,1,1,7,7,7-hexafluoro-2,6-dimethylhepta-2,5-dien-4-one?
1,1,1,7,7,7-hexafluoro-2,6-dimethylhepta-2,5-dien-4-one has a molecular weight of 246.15 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,7,7,7-hexafluoro-2,6-dimethylhepta-2,5-dien-4-one is sourced from PubChem (CID 91102746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).