4,4,4-trifluoro-1-pyrimidin-4-ylbutane-1,3-dione

C8H5F3N2O2 — CID 123234405

IUPAC4,4,4-trifluoro-1-pyrimidin-4-ylbutane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccncn1
InChIInChI=1S/C8H5F3N2O2/c9-8(10,11)7(15)3-6(14)5-1-2-12-4-13-5/h1-2,4H,3H2
InChIKeyTYOAXDKGVUDJPX-UHFFFAOYSA-N
MW218.13 g/mol
LogP1.18
Rot. Bonds3

About 4,4,4-trifluoro-1-pyrimidin-4-ylbutane-1,3-dione

4,4,4-trifluoro-1-pyrimidin-4-ylbutane-1,3-dione (PubChem CID 123234405) has the molecular formula C8H5F3N2O2 and a molecular weight of 218.13 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-pyrimidin-4-ylbutane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-1-pyrimidin-4-ylbutane-1,3-dione
PubChem CID123234405
Molecular FormulaC8H5F3N2O2
Molecular Weight218.13 g/mol
Exact Mass218.03
IUPAC Name4,4,4-trifluoro-1-pyrimidin-4-ylbutane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccncn1
InChIInChI=1S/C8H5F3N2O2/c9-8(10,11)7(15)3-6(14)5-1-2-12-4-13-5/h1-2,4H,3H2
InChIKeyTYOAXDKGVUDJPX-UHFFFAOYSA-N
XLogP1.18
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.13
LogP ≤ 51.18
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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Related Compounds

4-Acetyl-2-methylpyrimidine
CID 5362572
1-(Pyrimidin-4-yl)heptadec-8-en-1-one
CID 44589287
1-(Pyrimidin-4-yl)ethanone
CID 538060
Ethyl 3-oxo-3-(pyrimidin-4-yl)propanoate
CID 11961458
1-[2-(Methylsulfanyl)pyrimidin-4-yl]ethan-1-one
CID 11658348
1-(2-Aminopyrimidin-4-yl)ethan-1-one
CID 13582270
1,1,1-Trifluoro-3-(pyrimidin-4-yl)propan-2-one
CID 11745415
1-(6-Methylpyrimidin-4-yl)ethanone
CID 10441757
(9z)-1-Pyrimidin-4-yloctadec-9-en-1-one
CID 44480283
Acetyl bromomethyl pyrimidine
CID 85804124
4-Pyrimidinyl ketone
CID 129794842
4-Pyrimidinepropanoic acid, alpha-fluoro-beta-oxo-, ethyl ester
CID 10059013

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-pyrimidin-4-ylbutane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-1-pyrimidin-4-ylbutane-1,3-dione (CID 123234405) is 4,4,4-trifluoro-1-pyrimidin-4-ylbutane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-1-pyrimidin-4-ylbutane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-1-pyrimidin-4-ylbutane-1,3-dione is O=C(CC(=O)C(F)(F)F)c1ccncn1.
What is the InChIKey of 4,4,4-trifluoro-1-pyrimidin-4-ylbutane-1,3-dione?
The InChIKey is TYOAXDKGVUDJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O2/c9-8(10,11)7(15)3-6(14)5-1-2-12-4-13-5/h1-2,4H,3H2.
What are the key properties of 4,4,4-trifluoro-1-pyrimidin-4-ylbutane-1,3-dione?
4,4,4-trifluoro-1-pyrimidin-4-ylbutane-1,3-dione has a molecular weight of 218.13 g/mol, XLogP of 1.18, 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-pyrimidin-4-ylbutane-1,3-dione is sourced from PubChem (CID 123234405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).