3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one

C8H9F3N2O2 — CID 115679470

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESO=c1ccncn1CCOCC(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)5-15-4-3-13-6-12-2-1-7(13)14/h1-2,6H,3-5H2
InChIKeyJALFGYAOJIVNKC-UHFFFAOYSA-N
MW222.17 g/mol
LogP0.82
Rot. Bonds4

About 3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one

3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (PubChem CID 115679470) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
PubChem CID115679470
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESO=c1ccncn1CCOCC(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)5-15-4-3-13-6-12-2-1-7(13)14/h1-2,6H,3-5H2
InChIKeyJALFGYAOJIVNKC-UHFFFAOYSA-N
XLogP0.82
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-Methoxyethyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 21510787
5-Bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 66308926
5-Iodo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 66309498
5-Iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 66310778
2-Methoxy-6-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 79375940
Ethyl 2-fluoro-2-(6-oxopyrimidin-1-yl)acetate
CID 81297904
3-(2,2,2-Trifluoroethoxymethyl)pyrimidin-4-one
CID 106706331
6-Chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114582422
6-Chloro-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114582437
3-[3-(2,2,2-Trifluoroethoxy)propyl]pyrimidin-4-one
CID 115696917
3-[2-(Trifluoromethoxy)ethyl]pyrimidin-4-one
CID 116622819
Ethyl 2-(6-oxopyrimidin-1-yl)acetate
CID 59830269

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (CID 115679470) is 3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is O=c1ccncn1CCOCC(F)(F)F.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The InChIKey is JALFGYAOJIVNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c9-8(10,11)5-15-4-3-13-6-12-2-1-7(13)14/h1-2,6H,3-5H2.
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one has a molecular weight of 222.17 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 115679470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).