(E)-4,4-difluorobut-2-enal

C4H4F2O — CID 89405889

IUPAC(E)-4,4-difluorobut-2-enal
SMILESO=C/C=C/C(F)F
InChIInChI=1S/C4H4F2O/c5-4(6)2-1-3-7/h1-4H/b2-1+
InChIKeyZKQLGRZATMHQAB-OWOJBTEDSA-N
MW106.07 g/mol
LogP1.01
Rot. Bonds2

About (E)-4,4-difluorobut-2-enal

(E)-4,4-difluorobut-2-enal (PubChem CID 89405889) has the molecular formula C4H4F2O and a molecular weight of 106.07 g/mol. Its IUPAC name is (E)-4,4-difluorobut-2-enal.

Molecular Properties

Compound Name(E)-4,4-difluorobut-2-enal
PubChem CID89405889
Molecular FormulaC4H4F2O
Molecular Weight106.07 g/mol
Exact Mass106.02
IUPAC Name(E)-4,4-difluorobut-2-enal
SMILESO=C/C=C/C(F)F
InChIInChI=1S/C4H4F2O/c5-4(6)2-1-3-7/h1-4H/b2-1+
InChIKeyZKQLGRZATMHQAB-OWOJBTEDSA-N
XLogP1.01
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 ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4-difluorobut-2-enal?
The IUPAC name of (E)-4,4-difluorobut-2-enal (CID 89405889) is (E)-4,4-difluorobut-2-enal.
What is the SMILES notation for (E)-4,4-difluorobut-2-enal?
The canonical SMILES for (E)-4,4-difluorobut-2-enal is O=C/C=C/C(F)F.
What is the InChIKey of (E)-4,4-difluorobut-2-enal?
The InChIKey is ZKQLGRZATMHQAB-OWOJBTEDSA-N. The full InChI is InChI=1S/C4H4F2O/c5-4(6)2-1-3-7/h1-4H/b2-1+.
What are the key properties of (E)-4,4-difluorobut-2-enal?
(E)-4,4-difluorobut-2-enal has a molecular weight of 106.07 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-difluorobut-2-enal is sourced from PubChem (CID 89405889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).