4-fluoro-2-methylbut-3-enal

C5H7FO — CID 174553819

IUPAC4-fluoro-2-methylbut-3-enal
SMILESCC(C=O)C=CF
InChIInChI=1S/C5H7FO/c1-5(4-7)2-3-6/h2-5H,1H3
InChIKeyXLFIYKNYSYFQNZ-UHFFFAOYSA-N
MW102.11 g/mol
LogP1.30
Rot. Bonds2

About 4-fluoro-2-methylbut-3-enal

4-fluoro-2-methylbut-3-enal (PubChem CID 174553819) has the molecular formula C5H7FO and a molecular weight of 102.11 g/mol. Its IUPAC name is 4-fluoro-2-methylbut-3-enal.

Molecular Properties

Compound Name4-fluoro-2-methylbut-3-enal
PubChem CID174553819
Molecular FormulaC5H7FO
Molecular Weight102.11 g/mol
Exact Mass102.05
IUPAC Name4-fluoro-2-methylbut-3-enal
SMILESCC(C=O)C=CF
InChIInChI=1S/C5H7FO/c1-5(4-7)2-3-6/h2-5H,1H3
InChIKeyXLFIYKNYSYFQNZ-UHFFFAOYSA-N
XLogP1.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.11
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methylbut-3-enal?
The IUPAC name of 4-fluoro-2-methylbut-3-enal (CID 174553819) is 4-fluoro-2-methylbut-3-enal.
What is the SMILES notation for 4-fluoro-2-methylbut-3-enal?
The canonical SMILES for 4-fluoro-2-methylbut-3-enal is CC(C=O)C=CF.
What is the InChIKey of 4-fluoro-2-methylbut-3-enal?
The InChIKey is XLFIYKNYSYFQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO/c1-5(4-7)2-3-6/h2-5H,1H3.
What are the key properties of 4-fluoro-2-methylbut-3-enal?
4-fluoro-2-methylbut-3-enal has a molecular weight of 102.11 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methylbut-3-enal is sourced from PubChem (CID 174553819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).