1-(fluoromethoxy)but-3-en-2-one

C5H7FO2 — CID 59816440

IUPAC1-(fluoromethoxy)but-3-en-2-one
SMILESC=CC(=O)COCF
InChIInChI=1S/C5H7FO2/c1-2-5(7)3-8-4-6/h2H,1,3-4H2
InChIKeyWZOKODVSFOIXFT-UHFFFAOYSA-N
MW118.11 g/mol
LogP0.69
Rot. Bonds4

About 1-(fluoromethoxy)but-3-en-2-one

1-(fluoromethoxy)but-3-en-2-one (PubChem CID 59816440) has the molecular formula C5H7FO2 and a molecular weight of 118.11 g/mol. Its IUPAC name is 1-(fluoromethoxy)but-3-en-2-one.

Molecular Properties

Compound Name1-(fluoromethoxy)but-3-en-2-one
PubChem CID59816440
Molecular FormulaC5H7FO2
Molecular Weight118.11 g/mol
Exact Mass118.04
IUPAC Name1-(fluoromethoxy)but-3-en-2-one
SMILESC=CC(=O)COCF
InChIInChI=1S/C5H7FO2/c1-2-5(7)3-8-4-6/h2H,1,3-4H2
InChIKeyWZOKODVSFOIXFT-UHFFFAOYSA-N
XLogP0.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.11
LogP ≤ 50.69
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-(fluoromethoxy)but-3-en-2-one?
The IUPAC name of 1-(fluoromethoxy)but-3-en-2-one (CID 59816440) is 1-(fluoromethoxy)but-3-en-2-one.
What is the SMILES notation for 1-(fluoromethoxy)but-3-en-2-one?
The canonical SMILES for 1-(fluoromethoxy)but-3-en-2-one is C=CC(=O)COCF.
What is the InChIKey of 1-(fluoromethoxy)but-3-en-2-one?
The InChIKey is WZOKODVSFOIXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO2/c1-2-5(7)3-8-4-6/h2H,1,3-4H2.
What are the key properties of 1-(fluoromethoxy)but-3-en-2-one?
1-(fluoromethoxy)but-3-en-2-one has a molecular weight of 118.11 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethoxy)but-3-en-2-one is sourced from PubChem (CID 59816440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).