3-(2,2,2-trifluoroethyl)pyrimidin-4-one

C6H5F3N2O — CID 116622731

IUPAC3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESO=c1ccncn1CC(F)(F)F
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)3-11-4-10-2-1-5(11)12/h1-2,4H,3H2
InChIKeyQQINHBSYIAGDLT-UHFFFAOYSA-N
MW178.11 g/mol
LogP0.81
Rot. Bonds1

About 3-(2,2,2-trifluoroethyl)pyrimidin-4-one

3-(2,2,2-trifluoroethyl)pyrimidin-4-one (PubChem CID 116622731) has the molecular formula C6H5F3N2O and a molecular weight of 178.11 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)pyrimidin-4-one
PubChem CID116622731
Molecular FormulaC6H5F3N2O
Molecular Weight178.11 g/mol
Exact Mass178.04
IUPAC Name3-(2,2,2-trifluoroethyl)pyrimidin-4-one
SMILESO=c1ccncn1CC(F)(F)F
InChIInChI=1S/C6H5F3N2O/c7-6(8,9)3-11-4-10-2-1-5(11)12/h1-2,4H,3H2
InChIKeyQQINHBSYIAGDLT-UHFFFAOYSA-N
XLogP0.81
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The IUPAC name of 3-(2,2,2-trifluoroethyl)pyrimidin-4-one (CID 116622731) is 3-(2,2,2-trifluoroethyl)pyrimidin-4-one.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)pyrimidin-4-one is O=c1ccncn1CC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
The InChIKey is QQINHBSYIAGDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O/c7-6(8,9)3-11-4-10-2-1-5(11)12/h1-2,4H,3H2.
What are the key properties of 3-(2,2,2-trifluoroethyl)pyrimidin-4-one?
3-(2,2,2-trifluoroethyl)pyrimidin-4-one has a molecular weight of 178.11 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)pyrimidin-4-one is sourced from PubChem (CID 116622731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).