4,4,4-trifluoro-2-(trifluoromethyl)but-1-ene-1,3-dione

C5F6O2 — CID 87775712

IUPAC4,4,4-trifluoro-2-(trifluoromethyl)but-1-ene-1,3-dione
SMILESO=C=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5F6O2/c6-4(7,8)2(1-12)3(13)5(9,10)11
InChIKeyAEKISVGXZZASRD-UHFFFAOYSA-N
MW206.04 g/mol
LogP1.44
Rot. Bonds1

About 4,4,4-trifluoro-2-(trifluoromethyl)but-1-ene-1,3-dione

4,4,4-trifluoro-2-(trifluoromethyl)but-1-ene-1,3-dione (PubChem CID 87775712) has the molecular formula C5F6O2 and a molecular weight of 206.04 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-(trifluoromethyl)but-1-ene-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-2-(trifluoromethyl)but-1-ene-1,3-dione
PubChem CID87775712
Molecular FormulaC5F6O2
Molecular Weight206.04 g/mol
Exact Mass205.98
IUPAC Name4,4,4-trifluoro-2-(trifluoromethyl)but-1-ene-1,3-dione
SMILESO=C=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5F6O2/c6-4(7,8)2(1-12)3(13)5(9,10)11
InChIKeyAEKISVGXZZASRD-UHFFFAOYSA-N
XLogP1.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.04
LogP ≤ 51.44
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

4,4,5,5,5-Pentafluoro-2-(trifluoromethyl)pent-1-ene-1,3-dione
CID 12656416
2-(Trifluoromethyl)but-1-ene-1,3-dione
CID 134874564
2,4,4,4-Tetrafluorobut-1-ene-1,3-dione
CID 101632505
1,1,4,4,5,5,5-Heptafluoro-2-(trifluoromethyl)pent-1-en-3-one
CID 12656409
4,4,4-Trifluoro-3-oxo-2-(oxomethylidene)butanoyl fluoride
CID 21532252
4,4-Difluoro-3-(trifluoromethyl)but-3-en-2-one
CID 88538851
1,1,2,4,5,5,5-Heptafluoro-4-(trifluoromethyl)pent-1-en-3-one
CID 140982616

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-(trifluoromethyl)but-1-ene-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-2-(trifluoromethyl)but-1-ene-1,3-dione (CID 87775712) is 4,4,4-trifluoro-2-(trifluoromethyl)but-1-ene-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-2-(trifluoromethyl)but-1-ene-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-2-(trifluoromethyl)but-1-ene-1,3-dione is O=C=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2-(trifluoromethyl)but-1-ene-1,3-dione?
The InChIKey is AEKISVGXZZASRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5F6O2/c6-4(7,8)2(1-12)3(13)5(9,10)11.
What are the key properties of 4,4,4-trifluoro-2-(trifluoromethyl)but-1-ene-1,3-dione?
4,4,4-trifluoro-2-(trifluoromethyl)but-1-ene-1,3-dione has a molecular weight of 206.04 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-(trifluoromethyl)but-1-ene-1,3-dione is sourced from PubChem (CID 87775712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).