4,4,4-trifluoro-1-(2-methylpyrimidin-4-yl)butane-1,3-dione

C9H7F3N2O2 — CID 123911886

IUPAC4,4,4-trifluoro-1-(2-methylpyrimidin-4-yl)butane-1,3-dione
SMILESCc1nccc(C(=O)CC(=O)C(F)(F)F)n1
InChIInChI=1S/C9H7F3N2O2/c1-5-13-3-2-6(14-5)7(15)4-8(16)9(10,11)12/h2-3H,4H2,1H3
InChIKeyAWRQKWUNHHIGMQ-UHFFFAOYSA-N
MW232.16 g/mol
LogP1.49
Rot. Bonds3

About 4,4,4-trifluoro-1-(2-methylpyrimidin-4-yl)butane-1,3-dione

4,4,4-trifluoro-1-(2-methylpyrimidin-4-yl)butane-1,3-dione (PubChem CID 123911886) has the molecular formula C9H7F3N2O2 and a molecular weight of 232.16 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(2-methylpyrimidin-4-yl)butane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(2-methylpyrimidin-4-yl)butane-1,3-dione
PubChem CID123911886
Molecular FormulaC9H7F3N2O2
Molecular Weight232.16 g/mol
Exact Mass232.05
IUPAC Name4,4,4-trifluoro-1-(2-methylpyrimidin-4-yl)butane-1,3-dione
SMILESCc1nccc(C(=O)CC(=O)C(F)(F)F)n1
InChIInChI=1S/C9H7F3N2O2/c1-5-13-3-2-6(14-5)7(15)4-8(16)9(10,11)12/h2-3H,4H2,1H3
InChIKeyAWRQKWUNHHIGMQ-UHFFFAOYSA-N
XLogP1.49
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 51.49
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-(2-methylpyrimidin-4-yl)butane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-1-(2-methylpyrimidin-4-yl)butane-1,3-dione (CID 123911886) is 4,4,4-trifluoro-1-(2-methylpyrimidin-4-yl)butane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-1-(2-methylpyrimidin-4-yl)butane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-1-(2-methylpyrimidin-4-yl)butane-1,3-dione is Cc1nccc(C(=O)CC(=O)C(F)(F)F)n1.
What is the InChIKey of 4,4,4-trifluoro-1-(2-methylpyrimidin-4-yl)butane-1,3-dione?
The InChIKey is AWRQKWUNHHIGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O2/c1-5-13-3-2-6(14-5)7(15)4-8(16)9(10,11)12/h2-3H,4H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(2-methylpyrimidin-4-yl)butane-1,3-dione?
4,4,4-trifluoro-1-(2-methylpyrimidin-4-yl)butane-1,3-dione has a molecular weight of 232.16 g/mol, XLogP of 1.49, 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-(2-methylpyrimidin-4-yl)butane-1,3-dione is sourced from PubChem (CID 123911886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).