1,1-difluorohex-5-en-2-one

C6H8F2O — CID 112574470

IUPAC1,1-difluorohex-5-en-2-one
SMILESC=CCCC(=O)C(F)F
InChIInChI=1S/C6H8F2O/c1-2-3-4-5(9)6(7)8/h2,6H,1,3-4H2
InChIKeyQDKPDJKABWBQJJ-UHFFFAOYSA-N
MW134.12 g/mol
LogP1.79
Rot. Bonds4

About 1,1-difluorohex-5-en-2-one

1,1-difluorohex-5-en-2-one (PubChem CID 112574470) has the molecular formula C6H8F2O and a molecular weight of 134.12 g/mol. Its IUPAC name is 1,1-difluorohex-5-en-2-one.

Molecular Properties

Compound Name1,1-difluorohex-5-en-2-one
PubChem CID112574470
Molecular FormulaC6H8F2O
Molecular Weight134.12 g/mol
Exact Mass134.05
IUPAC Name1,1-difluorohex-5-en-2-one
SMILESC=CCCC(=O)C(F)F
InChIInChI=1S/C6H8F2O/c1-2-3-4-5(9)6(7)8/h2,6H,1,3-4H2
InChIKeyQDKPDJKABWBQJJ-UHFFFAOYSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.12
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluorohex-5-en-2-one?
The IUPAC name of 1,1-difluorohex-5-en-2-one (CID 112574470) is 1,1-difluorohex-5-en-2-one.
What is the SMILES notation for 1,1-difluorohex-5-en-2-one?
The canonical SMILES for 1,1-difluorohex-5-en-2-one is C=CCCC(=O)C(F)F.
What is the InChIKey of 1,1-difluorohex-5-en-2-one?
The InChIKey is QDKPDJKABWBQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O/c1-2-3-4-5(9)6(7)8/h2,6H,1,3-4H2.
What are the key properties of 1,1-difluorohex-5-en-2-one?
1,1-difluorohex-5-en-2-one has a molecular weight of 134.12 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluorohex-5-en-2-one is sourced from PubChem (CID 112574470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).