1-ethoxy-4,4-difluorobut-3-en-2-one

C6H8F2O2 — CID 87422469

IUPAC1-ethoxy-4,4-difluorobut-3-en-2-one
SMILESCCOCC(=O)C=C(F)F
InChIInChI=1S/C6H8F2O2/c1-2-10-4-5(9)3-6(7)8/h3H,2,4H2,1H3
InChIKeySCKRWSTYDHAEIS-UHFFFAOYSA-N
MW150.12 g/mol
LogP1.37
Rot. Bonds4

About 1-ethoxy-4,4-difluorobut-3-en-2-one

1-ethoxy-4,4-difluorobut-3-en-2-one (PubChem CID 87422469) has the molecular formula C6H8F2O2 and a molecular weight of 150.12 g/mol. Its IUPAC name is 1-ethoxy-4,4-difluorobut-3-en-2-one.

Molecular Properties

Compound Name1-ethoxy-4,4-difluorobut-3-en-2-one
PubChem CID87422469
Molecular FormulaC6H8F2O2
Molecular Weight150.12 g/mol
Exact Mass150.05
IUPAC Name1-ethoxy-4,4-difluorobut-3-en-2-one
SMILESCCOCC(=O)C=C(F)F
InChIInChI=1S/C6H8F2O2/c1-2-10-4-5(9)3-6(7)8/h3H,2,4H2,1H3
InChIKeySCKRWSTYDHAEIS-UHFFFAOYSA-N
XLogP1.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.12
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethoxy-4,4-difluorobut-3-en-2-one?
The IUPAC name of 1-ethoxy-4,4-difluorobut-3-en-2-one (CID 87422469) is 1-ethoxy-4,4-difluorobut-3-en-2-one.
What is the SMILES notation for 1-ethoxy-4,4-difluorobut-3-en-2-one?
The canonical SMILES for 1-ethoxy-4,4-difluorobut-3-en-2-one is CCOCC(=O)C=C(F)F.
What is the InChIKey of 1-ethoxy-4,4-difluorobut-3-en-2-one?
The InChIKey is SCKRWSTYDHAEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O2/c1-2-10-4-5(9)3-6(7)8/h3H,2,4H2,1H3.
What are the key properties of 1-ethoxy-4,4-difluorobut-3-en-2-one?
1-ethoxy-4,4-difluorobut-3-en-2-one has a molecular weight of 150.12 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4,4-difluorobut-3-en-2-one is sourced from PubChem (CID 87422469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).