3-chloro-4,4,4-trifluorobut-2-enal

C4H2ClF3O — CID 54430105

IUPAC3-chloro-4,4,4-trifluorobut-2-enal
SMILESO=CC=C(Cl)C(F)(F)F
InChIInChI=1S/C4H2ClF3O/c5-3(1-2-9)4(6,7)8/h1-2H
InChIKeyWGWSPBHICNLGTE-UHFFFAOYSA-N
MW158.51 g/mol
LogP1.87
Rot. Bonds1

About 3-chloro-4,4,4-trifluorobut-2-enal

3-chloro-4,4,4-trifluorobut-2-enal (PubChem CID 54430105) has the molecular formula C4H2ClF3O and a molecular weight of 158.51 g/mol. Its IUPAC name is 3-chloro-4,4,4-trifluorobut-2-enal.

Molecular Properties

Compound Name3-chloro-4,4,4-trifluorobut-2-enal
PubChem CID54430105
Molecular FormulaC4H2ClF3O
Molecular Weight158.51 g/mol
Exact Mass157.97
IUPAC Name3-chloro-4,4,4-trifluorobut-2-enal
SMILESO=CC=C(Cl)C(F)(F)F
InChIInChI=1S/C4H2ClF3O/c5-3(1-2-9)4(6,7)8/h1-2H
InChIKeyWGWSPBHICNLGTE-UHFFFAOYSA-N
XLogP1.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.51
LogP ≤ 51.87
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 3-chloro-4,4,4-trifluorobut-2-enal?
The IUPAC name of 3-chloro-4,4,4-trifluorobut-2-enal (CID 54430105) is 3-chloro-4,4,4-trifluorobut-2-enal.
What is the SMILES notation for 3-chloro-4,4,4-trifluorobut-2-enal?
The canonical SMILES for 3-chloro-4,4,4-trifluorobut-2-enal is O=CC=C(Cl)C(F)(F)F.
What is the InChIKey of 3-chloro-4,4,4-trifluorobut-2-enal?
The InChIKey is WGWSPBHICNLGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClF3O/c5-3(1-2-9)4(6,7)8/h1-2H.
What are the key properties of 3-chloro-4,4,4-trifluorobut-2-enal?
3-chloro-4,4,4-trifluorobut-2-enal has a molecular weight of 158.51 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,4,4-trifluorobut-2-enal is sourced from PubChem (CID 54430105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).