ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetate

C17H21F3N2O5 — CID 71266703

IUPACethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetate
SMILESCCOC(=O)Cc1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C17H21F3N2O5/c1-2-24-14(23)10-11-9-13(22-15(21-11)17(18,19)20)27-12-3-5-16(6-4-12)25-7-8-26-16/h9,12H,2-8,10H2,1H3
InChIKeyHRHXUBNCZHXHTQ-UHFFFAOYSA-N
MW390.36 g/mol
LogP2.67
Rot. Bonds5

About ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetate

ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetate (PubChem CID 71266703) has the molecular formula C17H21F3N2O5 and a molecular weight of 390.36 g/mol. Its IUPAC name is ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetate
PubChem CID71266703
Molecular FormulaC17H21F3N2O5
Molecular Weight390.36 g/mol
Exact Mass390.14
IUPAC Nameethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetate
SMILESCCOC(=O)Cc1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C17H21F3N2O5/c1-2-24-14(23)10-11-9-13(22-15(21-11)17(18,19)20)27-12-3-5-16(6-4-12)25-7-8-26-16/h9,12H,2-8,10H2,1H3
InChIKeyHRHXUBNCZHXHTQ-UHFFFAOYSA-N
XLogP2.67
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetate?
The IUPAC name of ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetate (CID 71266703) is ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetate is CCOC(=O)Cc1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1.
What is the InChIKey of ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetate?
The InChIKey is HRHXUBNCZHXHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O5/c1-2-24-14(23)10-11-9-13(22-15(21-11)17(18,19)20)27-12-3-5-16(6-4-12)25-7-8-26-16/h9,12H,2-8,10H2,1H3.
What are the key properties of ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetate?
ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetate has a molecular weight of 390.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetate is sourced from PubChem (CID 71266703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).