1-fluorobut-3-en-2-one

C4H5FO — CID 23223518

IUPAC1-fluorobut-3-en-2-one
SMILESC=CC(=O)CF
InChIInChI=1S/C4H5FO/c1-2-4(6)3-5/h2H,1,3H2
InChIKeyGDABGNCKLYBRLM-UHFFFAOYSA-N
MW88.08 g/mol
LogP0.71
Rot. Bonds2

About 1-fluorobut-3-en-2-one

1-fluorobut-3-en-2-one (PubChem CID 23223518) has the molecular formula C4H5FO and a molecular weight of 88.08 g/mol. Its IUPAC name is 1-fluorobut-3-en-2-one.

Molecular Properties

Compound Name1-fluorobut-3-en-2-one
PubChem CID23223518
Molecular FormulaC4H5FO
Molecular Weight88.08 g/mol
Exact Mass88.03
IUPAC Name1-fluorobut-3-en-2-one
SMILESC=CC(=O)CF
InChIInChI=1S/C4H5FO/c1-2-4(6)3-5/h2H,1,3H2
InChIKeyGDABGNCKLYBRLM-UHFFFAOYSA-N
XLogP0.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.08
LogP ≤ 50.71
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-fluorobut-3-en-2-one?
The IUPAC name of 1-fluorobut-3-en-2-one (CID 23223518) is 1-fluorobut-3-en-2-one.
What is the SMILES notation for 1-fluorobut-3-en-2-one?
The canonical SMILES for 1-fluorobut-3-en-2-one is C=CC(=O)CF.
What is the InChIKey of 1-fluorobut-3-en-2-one?
The InChIKey is GDABGNCKLYBRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5FO/c1-2-4(6)3-5/h2H,1,3H2.
What are the key properties of 1-fluorobut-3-en-2-one?
1-fluorobut-3-en-2-one has a molecular weight of 88.08 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobut-3-en-2-one is sourced from PubChem (CID 23223518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).