1-fluoro-4-hydroxy-3-methylbut-3-en-2-one

C5H7FO2 — CID 173006171

IUPAC1-fluoro-4-hydroxy-3-methylbut-3-en-2-one
SMILESCC(=CO)C(=O)CF
InChIInChI=1S/C5H7FO2/c1-4(3-7)5(8)2-6/h3,7H,2H2,1H3
InChIKeyZZAPKJCBVSUAFX-UHFFFAOYSA-N
MW118.11 g/mol
LogP0.99
Rot. Bonds2

About 1-fluoro-4-hydroxy-3-methylbut-3-en-2-one

1-fluoro-4-hydroxy-3-methylbut-3-en-2-one (PubChem CID 173006171) has the molecular formula C5H7FO2 and a molecular weight of 118.11 g/mol. Its IUPAC name is 1-fluoro-4-hydroxy-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-fluoro-4-hydroxy-3-methylbut-3-en-2-one
PubChem CID173006171
Molecular FormulaC5H7FO2
Molecular Weight118.11 g/mol
Exact Mass118.04
IUPAC Name1-fluoro-4-hydroxy-3-methylbut-3-en-2-one
SMILESCC(=CO)C(=O)CF
InChIInChI=1S/C5H7FO2/c1-4(3-7)5(8)2-6/h3,7H,2H2,1H3
InChIKeyZZAPKJCBVSUAFX-UHFFFAOYSA-N
XLogP0.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.11
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'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 1-fluoro-4-hydroxy-3-methylbut-3-en-2-one?
The IUPAC name of 1-fluoro-4-hydroxy-3-methylbut-3-en-2-one (CID 173006171) is 1-fluoro-4-hydroxy-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-fluoro-4-hydroxy-3-methylbut-3-en-2-one?
The canonical SMILES for 1-fluoro-4-hydroxy-3-methylbut-3-en-2-one is CC(=CO)C(=O)CF.
What is the InChIKey of 1-fluoro-4-hydroxy-3-methylbut-3-en-2-one?
The InChIKey is ZZAPKJCBVSUAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO2/c1-4(3-7)5(8)2-6/h3,7H,2H2,1H3.
What are the key properties of 1-fluoro-4-hydroxy-3-methylbut-3-en-2-one?
1-fluoro-4-hydroxy-3-methylbut-3-en-2-one has a molecular weight of 118.11 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-hydroxy-3-methylbut-3-en-2-one is sourced from PubChem (CID 173006171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).