4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

C9H11F3N2O2 — CID 136890408

IUPAC4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(COCC(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2/c1-2-6-3-8(15)14-7(13-6)4-16-5-9(10,11)12/h3H,2,4-5H2,1H3,(H,13,14,15)
InChIKeyHOUQHQJRWPMURS-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.41
Rot. Bonds4

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

4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890408) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890408
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(COCC(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2/c1-2-6-3-8(15)14-7(13-6)4-16-5-9(10,11)12/h3H,2,4-5H2,1H3,(H,13,14,15)
InChIKeyHOUQHQJRWPMURS-UHFFFAOYSA-N
XLogP1.41
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(ethoxymethyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136228748
5-fluoro-4-methyl-2-(propoxymethyl)-1H-pyrimidin-6-one
CID 136228867
2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one
CID 136842424
4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842425
4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842426
4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842427
2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1H-pyrimidin-6-one
CID 136842428
2-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 136842429
4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890402
4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890403
4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890404
4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890405

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890408) is 4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(COCC(F)(F)F)n1.
What is the InChIKey of 4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is HOUQHQJRWPMURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-2-6-3-8(15)14-7(13-6)4-16-5-9(10,11)12/h3H,2,4-5H2,1H3,(H,13,14,15).
What are the key properties of 4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 236.19 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).