2-(trifluoromethyl)but-2-enal

C5H5F3O — CID 533514

IUPAC2-(trifluoromethyl)but-2-enal
SMILESCC=C(C=O)C(F)(F)F
InChIInChI=1S/C5H5F3O/c1-2-4(3-9)5(6,7)8/h2-3H,1H3
InChIKeyZODIODLQFRRAKW-UHFFFAOYSA-N
MW138.09 g/mol
LogP1.69
Rot. Bonds1

About 2-(trifluoromethyl)but-2-enal

2-(trifluoromethyl)but-2-enal (PubChem CID 533514) has the molecular formula C5H5F3O and a molecular weight of 138.09 g/mol. Its IUPAC name is 2-(trifluoromethyl)but-2-enal.

Molecular Properties

Compound Name2-(trifluoromethyl)but-2-enal
PubChem CID533514
Molecular FormulaC5H5F3O
Molecular Weight138.09 g/mol
Exact Mass138.03
IUPAC Name2-(trifluoromethyl)but-2-enal
SMILESCC=C(C=O)C(F)(F)F
InChIInChI=1S/C5H5F3O/c1-2-4(3-9)5(6,7)8/h2-3H,1H3
InChIKeyZODIODLQFRRAKW-UHFFFAOYSA-N
XLogP1.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.09
LogP ≤ 51.69
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 2-(trifluoromethyl)but-2-enal?
The IUPAC name of 2-(trifluoromethyl)but-2-enal (CID 533514) is 2-(trifluoromethyl)but-2-enal.
What is the SMILES notation for 2-(trifluoromethyl)but-2-enal?
The canonical SMILES for 2-(trifluoromethyl)but-2-enal is CC=C(C=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)but-2-enal?
The InChIKey is ZODIODLQFRRAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O/c1-2-4(3-9)5(6,7)8/h2-3H,1H3.
What are the key properties of 2-(trifluoromethyl)but-2-enal?
2-(trifluoromethyl)but-2-enal has a molecular weight of 138.09 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)but-2-enal is sourced from PubChem (CID 533514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).