3-oxo-2-(trifluoromethyl)prop-2-enal

C4HF3O2 — CID 134874727

IUPAC3-oxo-2-(trifluoromethyl)prop-2-enal
SMILESO=C=C(C=O)C(F)(F)F
InChIInChI=1S/C4HF3O2/c5-4(6,7)3(1-8)2-9/h1H
InChIKeyDECMWBNPBIFOHR-UHFFFAOYSA-N
MW138.04 g/mol
LogP0.51
Rot. Bonds1

About 3-oxo-2-(trifluoromethyl)prop-2-enal

3-oxo-2-(trifluoromethyl)prop-2-enal (PubChem CID 134874727) has the molecular formula C4HF3O2 and a molecular weight of 138.04 g/mol. Its IUPAC name is 3-oxo-2-(trifluoromethyl)prop-2-enal.

Molecular Properties

Compound Name3-oxo-2-(trifluoromethyl)prop-2-enal
PubChem CID134874727
Molecular FormulaC4HF3O2
Molecular Weight138.04 g/mol
Exact Mass137.99
IUPAC Name3-oxo-2-(trifluoromethyl)prop-2-enal
SMILESO=C=C(C=O)C(F)(F)F
InChIInChI=1S/C4HF3O2/c5-4(6,7)3(1-8)2-9/h1H
InChIKeyDECMWBNPBIFOHR-UHFFFAOYSA-N
XLogP0.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.04
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'ketene', '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-oxo-2-(trifluoromethyl)prop-2-enal?
The IUPAC name of 3-oxo-2-(trifluoromethyl)prop-2-enal (CID 134874727) is 3-oxo-2-(trifluoromethyl)prop-2-enal.
What is the SMILES notation for 3-oxo-2-(trifluoromethyl)prop-2-enal?
The canonical SMILES for 3-oxo-2-(trifluoromethyl)prop-2-enal is O=C=C(C=O)C(F)(F)F.
What is the InChIKey of 3-oxo-2-(trifluoromethyl)prop-2-enal?
The InChIKey is DECMWBNPBIFOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF3O2/c5-4(6,7)3(1-8)2-9/h1H.
What are the key properties of 3-oxo-2-(trifluoromethyl)prop-2-enal?
3-oxo-2-(trifluoromethyl)prop-2-enal has a molecular weight of 138.04 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(trifluoromethyl)prop-2-enal is sourced from PubChem (CID 134874727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).