2-(2,2,2-trifluoroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C9H9F3N2O2 — CID 136696335

IUPAC2-(2,2,2-trifluoroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC(F)(F)F)nc2c1COCC2
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)3-7-13-6-1-2-16-4-5(6)8(15)14-7/h1-4H2,(H,13,14,15)
InChIKeyURHGJMPDVKDBCF-UHFFFAOYSA-N
MW234.18 g/mol
LogP0.95
Rot. Bonds1

About 2-(2,2,2-trifluoroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-(2,2,2-trifluoroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136696335) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136696335
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name2-(2,2,2-trifluoroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC(F)(F)F)nc2c1COCC2
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)3-7-13-6-1-2-16-4-5(6)8(15)14-7/h1-4H2,(H,13,14,15)
InChIKeyURHGJMPDVKDBCF-UHFFFAOYSA-N
XLogP0.95
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-((2-fluoroethylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627235
2-((2,2-difluoroethylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627267
2-((2,2,2-trifluoroethylamino)methyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627274
2-[(2,2-Difluoroethylamino)methyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one;hydrochloride
CID 136935456
2-[2-(2,2,2-Trifluoroethoxy)ethyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696151
2-(2,2,2-Trifluoroethoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696208
2-(2,2,3,3-Tetrafluoropropoxymethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696284
2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-methyl-1H-pyrimidin-6-one
CID 136842440
4-ethyl-5-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842441
2-(3,3,3-Trifluoropropyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136982249
2-[2-(2,2-Difluoroethoxy)ethyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136982269
2-(3,3-Difluorocyclopentyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 137010989

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2,2,2-trifluoroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136696335) is 2-(2,2,2-trifluoroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(CC(F)(F)F)nc2c1COCC2.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is URHGJMPDVKDBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c10-9(11,12)3-7-13-6-1-2-16-4-5(6)8(15)14-7/h1-4H2,(H,13,14,15).
What are the key properties of 2-(2,2,2-trifluoroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(2,2,2-trifluoroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 234.18 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136696335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).