4,4-difluorobut-2-enal

C4H4F2O — CID 91562895

IUPAC4,4-difluorobut-2-enal
SMILESO=CC=CC(F)F
InChIInChI=1S/C4H4F2O/c5-4(6)2-1-3-7/h1-4H
InChIKeyZKQLGRZATMHQAB-UHFFFAOYSA-N
MW106.07 g/mol
LogP1.01
Rot. Bonds2

About 4,4-difluorobut-2-enal

4,4-difluorobut-2-enal (PubChem CID 91562895) has the molecular formula C4H4F2O and a molecular weight of 106.07 g/mol. Its IUPAC name is 4,4-difluorobut-2-enal.

Molecular Properties

Compound Name4,4-difluorobut-2-enal
PubChem CID91562895
Molecular FormulaC4H4F2O
Molecular Weight106.07 g/mol
Exact Mass106.02
IUPAC Name4,4-difluorobut-2-enal
SMILESO=CC=CC(F)F
InChIInChI=1S/C4H4F2O/c5-4(6)2-1-3-7/h1-4H
InChIKeyZKQLGRZATMHQAB-UHFFFAOYSA-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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Related Compounds

(2Z)-2-fluorobut-2-enal
CID 643145
4,4,4-Trifluoro-but-2-enal
CID 53755079
2-Fluorobut-2-enal
CID 54228963
2-(Trifluoromethyl)but-2-enal
CID 533514
(2E)-4,4,4-trifluorobut-2-enal
CID 11400760
(E)-4,4,4-trifluoro-2-methylbut-2-enal
CID 14796068
(Z)-2,4,4,4-tetrafluoro-2-butenal
CID 17767365
(Z)-2,5,5-trifluoropent-2-enal
CID 17767368
(E)-2-fluorobut-2-enal
CID 19090867
6,6,6-Trifluorohex-2-enal
CID 21273094
4-Fluorobut-2-enal
CID 22119401
4,4,4-Trifluoro-2-methylbut-2-enal
CID 53677565

Frequently Asked Questions

What is the IUPAC name of 4,4-difluorobut-2-enal?
The IUPAC name of 4,4-difluorobut-2-enal (CID 91562895) is 4,4-difluorobut-2-enal.
What is the SMILES notation for 4,4-difluorobut-2-enal?
The canonical SMILES for 4,4-difluorobut-2-enal is O=CC=CC(F)F.
What is the InChIKey of 4,4-difluorobut-2-enal?
The InChIKey is ZKQLGRZATMHQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F2O/c5-4(6)2-1-3-7/h1-4H.
What are the key properties of 4,4-difluorobut-2-enal?
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 4,4-difluorobut-2-enal is sourced from PubChem (CID 91562895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).