4,4,4-trifluoro-1-[4-(4,4,4-trifluoro-3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione

C12H12F6N2O4 — CID 122439246

IUPAC4,4,4-trifluoro-1-[4-(4,4,4-trifluoro-3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)N1CCN(C(=O)CC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H12F6N2O4/c13-11(14,15)7(21)5-9(23)19-1-2-20(4-3-19)10(24)6-8(22)12(16,17)18/h1-6H2
InChIKeyWTLSVRHQKJHLEM-UHFFFAOYSA-N
MW362.23 g/mol
LogP0.70
Rot. Bonds4

About 4,4,4-trifluoro-1-[4-(4,4,4-trifluoro-3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione

4,4,4-trifluoro-1-[4-(4,4,4-trifluoro-3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione (PubChem CID 122439246) has the molecular formula C12H12F6N2O4 and a molecular weight of 362.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-(4,4,4-trifluoro-3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-(4,4,4-trifluoro-3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione
PubChem CID122439246
Molecular FormulaC12H12F6N2O4
Molecular Weight362.23 g/mol
Exact Mass362.07
IUPAC Name4,4,4-trifluoro-1-[4-(4,4,4-trifluoro-3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)N1CCN(C(=O)CC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H12F6N2O4/c13-11(14,15)7(21)5-9(23)19-1-2-20(4-3-19)10(24)6-8(22)12(16,17)18/h1-6H2
InChIKeyWTLSVRHQKJHLEM-UHFFFAOYSA-N
XLogP0.70
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-(4,4,4-trifluoro-3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-1-[4-(4,4,4-trifluoro-3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione (CID 122439246) is 4,4,4-trifluoro-1-[4-(4,4,4-trifluoro-3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-(4,4,4-trifluoro-3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-1-[4-(4,4,4-trifluoro-3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione is O=C(CC(=O)C(F)(F)F)N1CCN(C(=O)CC(=O)C(F)(F)F)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-(4,4,4-trifluoro-3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione?
The InChIKey is WTLSVRHQKJHLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6N2O4/c13-11(14,15)7(21)5-9(23)19-1-2-20(4-3-19)10(24)6-8(22)12(16,17)18/h1-6H2.
What are the key properties of 4,4,4-trifluoro-1-[4-(4,4,4-trifluoro-3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione?
4,4,4-trifluoro-1-[4-(4,4,4-trifluoro-3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione has a molecular weight of 362.23 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-(4,4,4-trifluoro-3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione is sourced from PubChem (CID 122439246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).