2-(2,2-difluoroacetyl)-4,4,4-trifluoro-3-oxobutanal

C6H3F5O3 — CID 89270773

IUPAC2-(2,2-difluoroacetyl)-4,4,4-trifluoro-3-oxobutanal
SMILESO=CC(C(=O)C(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C6H3F5O3/c7-5(8)3(13)2(1-12)4(14)6(9,10)11/h1-2,5H
InChIKeyRMHMCBAJIPMJRL-UHFFFAOYSA-N
MW218.08 g/mol
LogP0.77
Rot. Bonds4

About 2-(2,2-difluoroacetyl)-4,4,4-trifluoro-3-oxobutanal

2-(2,2-difluoroacetyl)-4,4,4-trifluoro-3-oxobutanal (PubChem CID 89270773) has the molecular formula C6H3F5O3 and a molecular weight of 218.08 g/mol. Its IUPAC name is 2-(2,2-difluoroacetyl)-4,4,4-trifluoro-3-oxobutanal.

Molecular Properties

Compound Name2-(2,2-difluoroacetyl)-4,4,4-trifluoro-3-oxobutanal
PubChem CID89270773
Molecular FormulaC6H3F5O3
Molecular Weight218.08 g/mol
Exact Mass218.00
IUPAC Name2-(2,2-difluoroacetyl)-4,4,4-trifluoro-3-oxobutanal
SMILESO=CC(C(=O)C(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C6H3F5O3/c7-5(8)3(13)2(1-12)4(14)6(9,10)11/h1-2,5H
InChIKeyRMHMCBAJIPMJRL-UHFFFAOYSA-N
XLogP0.77
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.08
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroacetyl)-4,4,4-trifluoro-3-oxobutanal?
The IUPAC name of 2-(2,2-difluoroacetyl)-4,4,4-trifluoro-3-oxobutanal (CID 89270773) is 2-(2,2-difluoroacetyl)-4,4,4-trifluoro-3-oxobutanal.
What is the SMILES notation for 2-(2,2-difluoroacetyl)-4,4,4-trifluoro-3-oxobutanal?
The canonical SMILES for 2-(2,2-difluoroacetyl)-4,4,4-trifluoro-3-oxobutanal is O=CC(C(=O)C(F)F)C(=O)C(F)(F)F.
What is the InChIKey of 2-(2,2-difluoroacetyl)-4,4,4-trifluoro-3-oxobutanal?
The InChIKey is RMHMCBAJIPMJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F5O3/c7-5(8)3(13)2(1-12)4(14)6(9,10)11/h1-2,5H.
What are the key properties of 2-(2,2-difluoroacetyl)-4,4,4-trifluoro-3-oxobutanal?
2-(2,2-difluoroacetyl)-4,4,4-trifluoro-3-oxobutanal has a molecular weight of 218.08 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroacetyl)-4,4,4-trifluoro-3-oxobutanal is sourced from PubChem (CID 89270773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).