6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid

C14H15F3N2O5 — CID 71257503

IUPAC6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C14H15F3N2O5/c15-14(16,17)12-18-9(11(20)21)7-10(19-12)24-8-1-3-13(4-2-8)22-5-6-23-13/h7-8H,1-6H2,(H,20,21)
InChIKeyUZZRVENZMGBPJL-UHFFFAOYSA-N
MW348.28 g/mol
LogP2.26
Rot. Bonds3

About 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid

6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid (PubChem CID 71257503) has the molecular formula C14H15F3N2O5 and a molecular weight of 348.28 g/mol. Its IUPAC name is 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
PubChem CID71257503
Molecular FormulaC14H15F3N2O5
Molecular Weight348.28 g/mol
Exact Mass348.09
IUPAC Name6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C14H15F3N2O5/c15-14(16,17)12-18-9(11(20)21)7-10(19-12)24-8-1-3-13(4-2-8)22-5-6-23-13/h7-8H,1-6H2,(H,20,21)
InChIKeyUZZRVENZMGBPJL-UHFFFAOYSA-N
XLogP2.26
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(4-Oxocyclohexyl)oxy]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 71257331
1-[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanone
CID 71257714
[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]methanol
CID 71257801
6-Methoxy-2-(trifluoromethyl)-4-pyrimidinecarboxylic acid
CID 83822724
6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
CID 86676920
1-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethenol
CID 89412237
Methyl 2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylate
CID 153217797
2,4-Diethoxypyrimidine-6-carboxylic acid
CID 82254266
6-Ethoxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 83896939
6-Propan-2-yloxy-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 84018721
6-(2-Methylpropoxy)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 84019175
2-Methyl-6-(2,2,2-trifluoroethoxy)pyrimidine-4-carboxylic acid
CID 97624954

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid (CID 71257503) is 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid is O=C(O)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1.
What is the InChIKey of 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
The InChIKey is UZZRVENZMGBPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O5/c15-14(16,17)12-18-9(11(20)21)7-10(19-12)24-8-1-3-13(4-2-8)22-5-6-23-13/h7-8H,1-6H2,(H,20,21).
What are the key properties of 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid?
6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid has a molecular weight of 348.28 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 71257503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).