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

C6H4ClF3N2O2 — CID 114675906

IUPAC5-chloro-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCC(F)(F)F)c1Cl
InChIInChI=1S/C6H4ClF3N2O2/c7-3-4(13)11-2-12-5(3)14-1-6(8,9)10/h2H,1H2,(H,11,12,13)
InChIKeyHZPFXQZDSAOSOO-UHFFFAOYSA-N
MW228.56 g/mol
LogP1.36
Rot. Bonds2

About 5-chloro-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one

5-chloro-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one (PubChem CID 114675906) has the molecular formula C6H4ClF3N2O2 and a molecular weight of 228.56 g/mol. Its IUPAC name is 5-chloro-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
PubChem CID114675906
Molecular FormulaC6H4ClF3N2O2
Molecular Weight228.56 g/mol
Exact Mass227.99
IUPAC Name5-chloro-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCC(F)(F)F)c1Cl
InChIInChI=1S/C6H4ClF3N2O2/c7-3-4(13)11-2-12-5(3)14-1-6(8,9)10/h2H,1H2,(H,11,12,13)
InChIKeyHZPFXQZDSAOSOO-UHFFFAOYSA-N
XLogP1.36
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.56
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one (CID 114675906) is 5-chloro-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one is O=c1[nH]cnc(OCC(F)(F)F)c1Cl.
What is the InChIKey of 5-chloro-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
The InChIKey is HZPFXQZDSAOSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF3N2O2/c7-3-4(13)11-2-12-5(3)14-1-6(8,9)10/h2H,1H2,(H,11,12,13).
What are the key properties of 5-chloro-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
5-chloro-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one has a molecular weight of 228.56 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114675906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).