2,2,2-trifluoroethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate

C7H5F3N2O4 — CID 12848799

IUPAC2,2,2-trifluoroethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESO=C(OCC(F)(F)F)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H5F3N2O4/c8-7(9,10)2-16-5(14)3-1-11-6(15)12-4(3)13/h1H,2H2,(H2,11,12,13,15)
InChIKeyKZVZDGDHAAAMLC-UHFFFAOYSA-N
MW238.12 g/mol
LogP-0.22
Rot. Bonds2

About 2,2,2-trifluoroethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate

2,2,2-trifluoroethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate (PubChem CID 12848799) has the molecular formula C7H5F3N2O4 and a molecular weight of 238.12 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
PubChem CID12848799
Molecular FormulaC7H5F3N2O4
Molecular Weight238.12 g/mol
Exact Mass238.02
IUPAC Name2,2,2-trifluoroethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESO=C(OCC(F)(F)F)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H5F3N2O4/c8-7(9,10)2-16-5(14)3-1-11-6(15)12-4(3)13/h1H,2H2,(H2,11,12,13,15)
InChIKeyKZVZDGDHAAAMLC-UHFFFAOYSA-N
XLogP-0.22
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate (CID 12848799) is 2,2,2-trifluoroethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate is O=C(OCC(F)(F)F)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2,2,2-trifluoroethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The InChIKey is KZVZDGDHAAAMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O4/c8-7(9,10)2-16-5(14)3-1-11-6(15)12-4(3)13/h1H,2H2,(H2,11,12,13,15).
What are the key properties of 2,2,2-trifluoroethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate?
2,2,2-trifluoroethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate has a molecular weight of 238.12 g/mol, XLogP of -0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2,4-dioxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 12848799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).