3-(2-fluoroethoxy)but-3-en-2-one

C6H9FO2 — CID 71773972

IUPAC3-(2-fluoroethoxy)but-3-en-2-one
SMILESC=C(OCCF)C(C)=O
InChIInChI=1S/C6H9FO2/c1-5(8)6(2)9-4-3-7/h2-4H2,1H3
InChIKeyGDGFYTVGLRFPBH-UHFFFAOYSA-N
MW132.13 g/mol
LogP1.08
Rot. Bonds4

About 3-(2-fluoroethoxy)but-3-en-2-one

3-(2-fluoroethoxy)but-3-en-2-one (PubChem CID 71773972) has the molecular formula C6H9FO2 and a molecular weight of 132.13 g/mol. Its IUPAC name is 3-(2-fluoroethoxy)but-3-en-2-one.

Molecular Properties

Compound Name3-(2-fluoroethoxy)but-3-en-2-one
PubChem CID71773972
Molecular FormulaC6H9FO2
Molecular Weight132.13 g/mol
Exact Mass132.06
IUPAC Name3-(2-fluoroethoxy)but-3-en-2-one
SMILESC=C(OCCF)C(C)=O
InChIInChI=1S/C6H9FO2/c1-5(8)6(2)9-4-3-7/h2-4H2,1H3
InChIKeyGDGFYTVGLRFPBH-UHFFFAOYSA-N
XLogP1.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.13
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroethoxy)but-3-en-2-one?
The IUPAC name of 3-(2-fluoroethoxy)but-3-en-2-one (CID 71773972) is 3-(2-fluoroethoxy)but-3-en-2-one.
What is the SMILES notation for 3-(2-fluoroethoxy)but-3-en-2-one?
The canonical SMILES for 3-(2-fluoroethoxy)but-3-en-2-one is C=C(OCCF)C(C)=O.
What is the InChIKey of 3-(2-fluoroethoxy)but-3-en-2-one?
The InChIKey is GDGFYTVGLRFPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FO2/c1-5(8)6(2)9-4-3-7/h2-4H2,1H3.
What are the key properties of 3-(2-fluoroethoxy)but-3-en-2-one?
3-(2-fluoroethoxy)but-3-en-2-one has a molecular weight of 132.13 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroethoxy)but-3-en-2-one is sourced from PubChem (CID 71773972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).