2-(trifluoromethyl)but-1-ene-1,3-dione

C5H3F3O2 — CID 134874564

IUPAC2-(trifluoromethyl)but-1-ene-1,3-dione
SMILESCC(=O)C(=C=O)C(F)(F)F
InChIInChI=1S/C5H3F3O2/c1-3(10)4(2-9)5(6,7)8/h1H3
InChIKeyUEQTZXIAOMKVCC-UHFFFAOYSA-N
MW152.07 g/mol
LogP0.90
Rot. Bonds1

About 2-(trifluoromethyl)but-1-ene-1,3-dione

2-(trifluoromethyl)but-1-ene-1,3-dione (PubChem CID 134874564) has the molecular formula C5H3F3O2 and a molecular weight of 152.07 g/mol. Its IUPAC name is 2-(trifluoromethyl)but-1-ene-1,3-dione.

Molecular Properties

Compound Name2-(trifluoromethyl)but-1-ene-1,3-dione
PubChem CID134874564
Molecular FormulaC5H3F3O2
Molecular Weight152.07 g/mol
Exact Mass152.01
IUPAC Name2-(trifluoromethyl)but-1-ene-1,3-dione
SMILESCC(=O)C(=C=O)C(F)(F)F
InChIInChI=1S/C5H3F3O2/c1-3(10)4(2-9)5(6,7)8/h1H3
InChIKeyUEQTZXIAOMKVCC-UHFFFAOYSA-N
XLogP0.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.07
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4,4-Trifluorobut-3-en-2-one
CID 13492163
Hexafluorodimethylketenal
CID 87775712
2-Trifluoromethyl-1-buten-3-one
CID 13299819
2-(Trifluoromethyl)pent-1-ene-1,3-dione
CID 54272365
4,4-Difluoro-3-(trifluoromethyl)but-3-en-2-one
CID 88538851
4,4-Difluoro-3-methylbut-3-en-2-one
CID 88853535
1,4,4-Trifluoro-3-methylbut-3-en-2-one
CID 90021478

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)but-1-ene-1,3-dione?
The IUPAC name of 2-(trifluoromethyl)but-1-ene-1,3-dione (CID 134874564) is 2-(trifluoromethyl)but-1-ene-1,3-dione.
What is the SMILES notation for 2-(trifluoromethyl)but-1-ene-1,3-dione?
The canonical SMILES for 2-(trifluoromethyl)but-1-ene-1,3-dione is CC(=O)C(=C=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)but-1-ene-1,3-dione?
The InChIKey is UEQTZXIAOMKVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3O2/c1-3(10)4(2-9)5(6,7)8/h1H3.
What are the key properties of 2-(trifluoromethyl)but-1-ene-1,3-dione?
2-(trifluoromethyl)but-1-ene-1,3-dione has a molecular weight of 152.07 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)but-1-ene-1,3-dione is sourced from PubChem (CID 134874564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).