2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-fluoroacetic acid

C7H4F4N2O4 — CID 132515333

IUPAC2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-fluoroacetic acid
SMILESO=C(O)C(F)n1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C7H4F4N2O4/c8-3(5(15)16)13-1-2(7(9,10)11)4(14)12-6(13)17/h1,3H,(H,15,16)(H,12,14,17)
InChIKeyHVKOPLIYTAXZGL-UHFFFAOYSA-N
MW256.11 g/mol
LogP0.11
Rot. Bonds2

About 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-fluoroacetic acid

2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-fluoroacetic acid (PubChem CID 132515333) has the molecular formula C7H4F4N2O4 and a molecular weight of 256.11 g/mol. Its IUPAC name is 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-fluoroacetic acid
PubChem CID132515333
Molecular FormulaC7H4F4N2O4
Molecular Weight256.11 g/mol
Exact Mass256.01
IUPAC Name2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-fluoroacetic acid
SMILESO=C(O)C(F)n1cc(C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C7H4F4N2O4/c8-3(5(15)16)13-1-2(7(9,10)11)4(14)12-6(13)17/h1,3H,(H,15,16)(H,12,14,17)
InChIKeyHVKOPLIYTAXZGL-UHFFFAOYSA-N
XLogP0.11
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.11
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetic acid
CID 853753
2-(5-Fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetic acid
CID 1378560
5-Fluorouracil-acetic acid
CID 12844136
n3-Carboxymethylthymine
CID 15747554
2-(5-Fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
CID 13711759
N-(5-Fluoro-2,4-dioxo-3,4-dihydropyrimidine-1(2H)-carbonyl)glycine
CID 15725928
2-(2,4-Dioxo-5-(trifluoromethyl)-3,4-dihydropyrimidin-1(2H)-yl)acetic acid
CID 54344909
2-Fluoro-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
CID 81297160
2,2-Diamino-2-[(5-fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]acetic acid
CID 123276710
1-(2,2-Dihydroxyethyl)-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 156864838
5-Fluoro-2,4-dioxopyrimidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 175982806
(5-cyano-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetic acid
CID 21453656

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-fluoroacetic acid?
The IUPAC name of 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-fluoroacetic acid (CID 132515333) is 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-fluoroacetic acid.
What is the SMILES notation for 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-fluoroacetic acid?
The canonical SMILES for 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-fluoroacetic acid is O=C(O)C(F)n1cc(C(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-fluoroacetic acid?
The InChIKey is HVKOPLIYTAXZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F4N2O4/c8-3(5(15)16)13-1-2(7(9,10)11)4(14)12-6(13)17/h1,3H,(H,15,16)(H,12,14,17).
What are the key properties of 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-fluoroacetic acid?
2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-fluoroacetic acid has a molecular weight of 256.11 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-2-fluoroacetic acid is sourced from PubChem (CID 132515333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).