4,4-difluorobut-3-enal

C4H4F2O — CID 87289046

IUPAC4,4-difluorobut-3-enal
SMILESO=CCC=C(F)F
InChIInChI=1S/C4H4F2O/c5-4(6)2-1-3-7/h2-3H,1H2
InChIKeyNBLFNLPHOGHIHU-UHFFFAOYSA-N
MW106.07 g/mol
LogP1.36
Rot. Bonds2

About 4,4-difluorobut-3-enal

4,4-difluorobut-3-enal (PubChem CID 87289046) has the molecular formula C4H4F2O and a molecular weight of 106.07 g/mol. Its IUPAC name is 4,4-difluorobut-3-enal.

Molecular Properties

Compound Name4,4-difluorobut-3-enal
PubChem CID87289046
Molecular FormulaC4H4F2O
Molecular Weight106.07 g/mol
Exact Mass106.02
IUPAC Name4,4-difluorobut-3-enal
SMILESO=CCC=C(F)F
InChIInChI=1S/C4H4F2O/c5-4(6)2-1-3-7/h2-3H,1H2
InChIKeyNBLFNLPHOGHIHU-UHFFFAOYSA-N
XLogP1.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.07
LogP ≤ 51.36
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 4,4-difluorobut-3-enal?
The IUPAC name of 4,4-difluorobut-3-enal (CID 87289046) is 4,4-difluorobut-3-enal.
What is the SMILES notation for 4,4-difluorobut-3-enal?
The canonical SMILES for 4,4-difluorobut-3-enal is O=CCC=C(F)F.
What is the InChIKey of 4,4-difluorobut-3-enal?
The InChIKey is NBLFNLPHOGHIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F2O/c5-4(6)2-1-3-7/h2-3H,1H2.
What are the key properties of 4,4-difluorobut-3-enal?
4,4-difluorobut-3-enal has a molecular weight of 106.07 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorobut-3-enal is sourced from PubChem (CID 87289046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).