4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroethyl)butanal

C6H4F6O2 — CID 137451351

IUPAC4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroethyl)butanal
SMILESO=CC(CC(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C6H4F6O2/c7-5(8,9)1-3(2-13)4(14)6(10,11)12/h2-3H,1H2
InChIKeyILLQRSWUCZLUFE-UHFFFAOYSA-N
MW222.08 g/mol
LogP1.89
Rot. Bonds3

About 4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroethyl)butanal

4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroethyl)butanal (PubChem CID 137451351) has the molecular formula C6H4F6O2 and a molecular weight of 222.08 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroethyl)butanal.

Molecular Properties

Compound Name4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroethyl)butanal
PubChem CID137451351
Molecular FormulaC6H4F6O2
Molecular Weight222.08 g/mol
Exact Mass222.01
IUPAC Name4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroethyl)butanal
SMILESO=CC(CC(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C6H4F6O2/c7-5(8,9)1-3(2-13)4(14)6(10,11)12/h2-3H,1H2
InChIKeyILLQRSWUCZLUFE-UHFFFAOYSA-N
XLogP1.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4,4,4-Trifluoro-3-oxo-2-(trifluoromethyl)butanal
CID 17886015
4,4,4-Trifluoro-2-(2,2,2-trifluoroethyl)butanal
CID 25231733
2-(2,2-Difluoroacetyl)-4,4,4-trifluoro-3-oxobutanal
CID 89270773
3-Oxo-2-(trifluoromethyl)butanal
CID 131876418
4,4,4-Trifluoro-2-methyl-3-oxobutanal
CID 151942029
5,5,5-Trifluoro-4-methyl-2,3-dioxopentanal
CID 152347130
2,5,5,5-Tetrafluoro-2-methyl-3-oxopentanal
CID 173297317
5,5,5-Trifluoro-2-(fluoromethyl)-3-oxopentanal
CID 173336800
2-Ethyl-3-oxo-4,4,4-trifluorobutanal
CID 45119166
6,6,6-Trifluoro-2,3-dioxo-4-(trifluoromethyl)hexanal
CID 152349362
2-(1,1,2,2,2-Pentafluoroethyl)butanedial
CID 154239641

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroethyl)butanal?
The IUPAC name of 4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroethyl)butanal (CID 137451351) is 4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroethyl)butanal.
What is the SMILES notation for 4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroethyl)butanal?
The canonical SMILES for 4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroethyl)butanal is O=CC(CC(F)(F)F)C(=O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroethyl)butanal?
The InChIKey is ILLQRSWUCZLUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6O2/c7-5(8,9)1-3(2-13)4(14)6(10,11)12/h2-3H,1H2.
What are the key properties of 4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroethyl)butanal?
4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroethyl)butanal has a molecular weight of 222.08 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroethyl)butanal is sourced from PubChem (CID 137451351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).