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

C15H17F3N2O4 — CID 71257714

IUPAC1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanone
SMILESCC(=O)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N2O4/c1-9(21)11-8-12(20-13(19-11)15(16,17)18)24-10-2-4-14(5-3-10)22-6-7-23-14/h8,10H,2-7H2,1H3
InChIKeyUIUXPHBIRPGCLD-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.76
Rot. Bonds3

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

1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanone (PubChem CID 71257714) has the molecular formula C15H17F3N2O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanone
PubChem CID71257714
Molecular FormulaC15H17F3N2O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Name1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanone
SMILESCC(=O)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N2O4/c1-9(21)11-8-12(20-13(19-11)15(16,17)18)24-10-2-4-14(5-3-10)22-6-7-23-14/h8,10H,2-7H2,1H3
InChIKeyUIUXPHBIRPGCLD-UHFFFAOYSA-N
XLogP2.76
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanone?
The IUPAC name of 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanone (CID 71257714) is 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanone.
What is the SMILES notation for 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanone?
The canonical SMILES for 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanone is CC(=O)c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1.
What is the InChIKey of 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanone?
The InChIKey is UIUXPHBIRPGCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O4/c1-9(21)11-8-12(20-13(19-11)15(16,17)18)24-10-2-4-14(5-3-10)22-6-7-23-14/h8,10H,2-7H2,1H3.
What are the key properties of 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanone?
1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanone has a molecular weight of 346.31 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanone is sourced from PubChem (CID 71257714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).