4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one

C6H5F3N2O2 — CID 103240553

IUPAC4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
SMILESO=c1cc(OCC(F)(F)F)nc[nH]1
InChIInChI=1S/C6H5F3N2O2/c7-6(8,9)2-13-5-1-4(12)10-3-11-5/h1,3H,2H2,(H,10,11,12)
InChIKeyHJMXPRCVRWZUJF-UHFFFAOYSA-N
MW194.11 g/mol
LogP0.71
Rot. Bonds2

About 4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one

4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one (PubChem CID 103240553) has the molecular formula C6H5F3N2O2 and a molecular weight of 194.11 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
PubChem CID103240553
Molecular FormulaC6H5F3N2O2
Molecular Weight194.11 g/mol
Exact Mass194.03
IUPAC Name4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
SMILESO=c1cc(OCC(F)(F)F)nc[nH]1
InChIInChI=1S/C6H5F3N2O2/c7-6(8,9)2-13-5-1-4(12)10-3-11-5/h1,3H,2H2,(H,10,11,12)
InChIKeyHJMXPRCVRWZUJF-UHFFFAOYSA-N
XLogP0.71
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.11
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one (CID 103240553) is 4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one is O=c1cc(OCC(F)(F)F)nc[nH]1.
What is the InChIKey of 4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
The InChIKey is HJMXPRCVRWZUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2/c7-6(8,9)2-13-5-1-4(12)10-3-11-5/h1,3H,2H2,(H,10,11,12).
What are the key properties of 4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one has a molecular weight of 194.11 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 103240553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).