4-(2,2,3-trifluorobutoxy)-1H-pyrimidin-6-one

C8H9F3N2O2 — CID 159056896

IUPAC4-(2,2,3-trifluorobutoxy)-1H-pyrimidin-6-one
SMILESCC(F)C(F)(F)COc1cc(=O)[nH]cn1
InChIInChI=1S/C8H9F3N2O2/c1-5(9)8(10,11)3-15-7-2-6(14)12-4-13-7/h2,4-5H,3H2,1H3,(H,12,13,14)
InChIKeyJXYWKKAAYMBXEH-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.14
Rot. Bonds4

About 4-(2,2,3-trifluorobutoxy)-1H-pyrimidin-6-one

4-(2,2,3-trifluorobutoxy)-1H-pyrimidin-6-one (PubChem CID 159056896) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 4-(2,2,3-trifluorobutoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,2,3-trifluorobutoxy)-1H-pyrimidin-6-one
PubChem CID159056896
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name4-(2,2,3-trifluorobutoxy)-1H-pyrimidin-6-one
SMILESCC(F)C(F)(F)COc1cc(=O)[nH]cn1
InChIInChI=1S/C8H9F3N2O2/c1-5(9)8(10,11)3-15-7-2-6(14)12-4-13-7/h2,4-5H,3H2,1H3,(H,12,13,14)
InChIKeyJXYWKKAAYMBXEH-UHFFFAOYSA-N
XLogP1.14
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3-trifluorobutoxy)-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,2,3-trifluorobutoxy)-1H-pyrimidin-6-one (CID 159056896) is 4-(2,2,3-trifluorobutoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,2,3-trifluorobutoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,2,3-trifluorobutoxy)-1H-pyrimidin-6-one is CC(F)C(F)(F)COc1cc(=O)[nH]cn1.
What is the InChIKey of 4-(2,2,3-trifluorobutoxy)-1H-pyrimidin-6-one?
The InChIKey is JXYWKKAAYMBXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-5(9)8(10,11)3-15-7-2-6(14)12-4-13-7/h2,4-5H,3H2,1H3,(H,12,13,14).
What are the key properties of 4-(2,2,3-trifluorobutoxy)-1H-pyrimidin-6-one?
4-(2,2,3-trifluorobutoxy)-1H-pyrimidin-6-one has a molecular weight of 222.17 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3-trifluorobutoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 159056896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).