(4,4,4-trifluoro-3-oxobutanoyl) 4,4,4-trifluoro-3-oxobutanoate

C8H4F6O5 — CID 87675460

IUPAC(4,4,4-trifluoro-3-oxobutanoyl) 4,4,4-trifluoro-3-oxobutanoate
SMILESO=C(CC(=O)C(F)(F)F)OC(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C8H4F6O5/c9-7(10,11)3(15)1-5(17)19-6(18)2-4(16)8(12,13)14/h1-2H2
InChIKeyFHCVXRUNACSMBR-UHFFFAOYSA-N
MW294.10 g/mol
LogP1.10
Rot. Bonds4

About (4,4,4-trifluoro-3-oxobutanoyl) 4,4,4-trifluoro-3-oxobutanoate

(4,4,4-trifluoro-3-oxobutanoyl) 4,4,4-trifluoro-3-oxobutanoate (PubChem CID 87675460) has the molecular formula C8H4F6O5 and a molecular weight of 294.10 g/mol. Its IUPAC name is (4,4,4-trifluoro-3-oxobutanoyl) 4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Name(4,4,4-trifluoro-3-oxobutanoyl) 4,4,4-trifluoro-3-oxobutanoate
PubChem CID87675460
Molecular FormulaC8H4F6O5
Molecular Weight294.10 g/mol
Exact Mass294.00
IUPAC Name(4,4,4-trifluoro-3-oxobutanoyl) 4,4,4-trifluoro-3-oxobutanoate
SMILESO=C(CC(=O)C(F)(F)F)OC(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C8H4F6O5/c9-7(10,11)3(15)1-5(17)19-6(18)2-4(16)8(12,13)14/h1-2H2
InChIKeyFHCVXRUNACSMBR-UHFFFAOYSA-N
XLogP1.10
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.10
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

copper;1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 15360935
ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate
CID 88628841
calcium;1,1,1,5,5,5-hexafluoropentane-2,4-dione;hydride
CID 173351670
2-methoxyethyl 4,4,4-trifluoro-3-oxobutanoate
CID 139223532
2-(2-ethoxyethoxy)ethyl 4,4,4-trifluoro-3-oxobutanoate
CID 87788942
CID 10250683
CID 10250683
1,1,1-trifluoropentane-2,4-dione;zirconium
CID 87257091
samarium;1,1,1-trifluoropentane-2,4-dione
CID 174544017
tetrakis(1,1,1-trifluoropentane-2,4-dione);zirconium(4+)
CID 175507509
CID 158271114
CID 158271114
methane;1,1,1-trifluoropentane-2,4-dione
CID 160600044
lithium;hydride;1,1,1-trifluoropentane-2,4-dione
CID 173192040

Frequently Asked Questions

What is the IUPAC name of (4,4,4-trifluoro-3-oxobutanoyl) 4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of (4,4,4-trifluoro-3-oxobutanoyl) 4,4,4-trifluoro-3-oxobutanoate (CID 87675460) is (4,4,4-trifluoro-3-oxobutanoyl) 4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for (4,4,4-trifluoro-3-oxobutanoyl) 4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for (4,4,4-trifluoro-3-oxobutanoyl) 4,4,4-trifluoro-3-oxobutanoate is O=C(CC(=O)C(F)(F)F)OC(=O)CC(=O)C(F)(F)F.
What is the InChIKey of (4,4,4-trifluoro-3-oxobutanoyl) 4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is FHCVXRUNACSMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6O5/c9-7(10,11)3(15)1-5(17)19-6(18)2-4(16)8(12,13)14/h1-2H2.
What are the key properties of (4,4,4-trifluoro-3-oxobutanoyl) 4,4,4-trifluoro-3-oxobutanoate?
(4,4,4-trifluoro-3-oxobutanoyl) 4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 294.10 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,4-trifluoro-3-oxobutanoyl) 4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 87675460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).