4,4,4-trifluoro-1-[6-(trifluoromethyl)pyrimidin-4-yl]butane-1,3-dione

C9H4F6N2O2 — CID 123953924

IUPAC4,4,4-trifluoro-1-[6-(trifluoromethyl)pyrimidin-4-yl]butane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1cc(C(F)(F)F)ncn1
InChIInChI=1S/C9H4F6N2O2/c10-8(11,12)6-1-4(16-3-17-6)5(18)2-7(19)9(13,14)15/h1,3H,2H2
InChIKeyPAWJRURSYOQEOF-UHFFFAOYSA-N
MW286.13 g/mol
LogP2.20
Rot. Bonds3

About 4,4,4-trifluoro-1-[6-(trifluoromethyl)pyrimidin-4-yl]butane-1,3-dione

4,4,4-trifluoro-1-[6-(trifluoromethyl)pyrimidin-4-yl]butane-1,3-dione (PubChem CID 123953924) has the molecular formula C9H4F6N2O2 and a molecular weight of 286.13 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[6-(trifluoromethyl)pyrimidin-4-yl]butane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[6-(trifluoromethyl)pyrimidin-4-yl]butane-1,3-dione
PubChem CID123953924
Molecular FormulaC9H4F6N2O2
Molecular Weight286.13 g/mol
Exact Mass286.02
IUPAC Name4,4,4-trifluoro-1-[6-(trifluoromethyl)pyrimidin-4-yl]butane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1cc(C(F)(F)F)ncn1
InChIInChI=1S/C9H4F6N2O2/c10-8(11,12)6-1-4(16-3-17-6)5(18)2-7(19)9(13,14)15/h1,3H,2H2
InChIKeyPAWJRURSYOQEOF-UHFFFAOYSA-N
XLogP2.20
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 52.20
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-[6-(trifluoromethyl)pyrimidin-4-yl]butane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-1-[6-(trifluoromethyl)pyrimidin-4-yl]butane-1,3-dione (CID 123953924) is 4,4,4-trifluoro-1-[6-(trifluoromethyl)pyrimidin-4-yl]butane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-1-[6-(trifluoromethyl)pyrimidin-4-yl]butane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-1-[6-(trifluoromethyl)pyrimidin-4-yl]butane-1,3-dione is O=C(CC(=O)C(F)(F)F)c1cc(C(F)(F)F)ncn1.
What is the InChIKey of 4,4,4-trifluoro-1-[6-(trifluoromethyl)pyrimidin-4-yl]butane-1,3-dione?
The InChIKey is PAWJRURSYOQEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6N2O2/c10-8(11,12)6-1-4(16-3-17-6)5(18)2-7(19)9(13,14)15/h1,3H,2H2.
What are the key properties of 4,4,4-trifluoro-1-[6-(trifluoromethyl)pyrimidin-4-yl]butane-1,3-dione?
4,4,4-trifluoro-1-[6-(trifluoromethyl)pyrimidin-4-yl]butane-1,3-dione has a molecular weight of 286.13 g/mol, XLogP of 2.20, 3 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-[6-(trifluoromethyl)pyrimidin-4-yl]butane-1,3-dione is sourced from PubChem (CID 123953924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).