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

C6H4ClF3N2O2 — CID 178112057

IUPAC2-chloro-5-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Cl)ncc1OCC(F)(F)F
InChIInChI=1S/C6H4ClF3N2O2/c7-5-11-1-3(4(13)12-5)14-2-6(8,9)10/h1H,2H2,(H,11,12,13)
InChIKeyYOZCKTQQMXXXAO-UHFFFAOYSA-N
MW228.56 g/mol
LogP1.36
Rot. Bonds2

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

2-chloro-5-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one (PubChem CID 178112057) has the molecular formula C6H4ClF3N2O2 and a molecular weight of 228.56 g/mol. Its IUPAC name is 2-chloro-5-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-chloro-5-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
PubChem CID178112057
Molecular FormulaC6H4ClF3N2O2
Molecular Weight228.56 g/mol
Exact Mass227.99
IUPAC Name2-chloro-5-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Cl)ncc1OCC(F)(F)F
InChIInChI=1S/C6H4ClF3N2O2/c7-5-11-1-3(4(13)12-5)14-2-6(8,9)10/h1H,2H2,(H,11,12,13)
InChIKeyYOZCKTQQMXXXAO-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 2-chloro-5-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
The IUPAC name of 2-chloro-5-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one (CID 178112057) is 2-chloro-5-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-chloro-5-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 2-chloro-5-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one is O=c1[nH]c(Cl)ncc1OCC(F)(F)F.
What is the InChIKey of 2-chloro-5-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
The InChIKey is YOZCKTQQMXXXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF3N2O2/c7-5-11-1-3(4(13)12-5)14-2-6(8,9)10/h1H,2H2,(H,11,12,13).
What are the key properties of 2-chloro-5-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one?
2-chloro-5-(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 2-chloro-5-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 178112057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).