2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-5-(trifluoromethoxy)pyrimidine

C13H15F3N2O4 — CID 168963136

IUPAC2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-5-(trifluoromethoxy)pyrimidine
SMILESFC(F)(F)Oc1cnc(OC2CCC3(CC2)OCCO3)nc1
InChIInChI=1S/C13H15F3N2O4/c14-13(15,16)22-10-7-17-11(18-8-10)21-9-1-3-12(4-2-9)19-5-6-20-12/h7-9H,1-6H2
InChIKeyNVNUKXAZHSVGEA-UHFFFAOYSA-N
MW320.27 g/mol
LogP2.44
Rot. Bonds3

About 2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-5-(trifluoromethoxy)pyrimidine

2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-5-(trifluoromethoxy)pyrimidine (PubChem CID 168963136) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-5-(trifluoromethoxy)pyrimidine.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-5-(trifluoromethoxy)pyrimidine
PubChem CID168963136
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Name2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-5-(trifluoromethoxy)pyrimidine
SMILESFC(F)(F)Oc1cnc(OC2CCC3(CC2)OCCO3)nc1
InChIInChI=1S/C13H15F3N2O4/c14-13(15,16)22-10-7-17-11(18-8-10)21-9-1-3-12(4-2-9)19-5-6-20-12/h7-9H,1-6H2
InChIKeyNVNUKXAZHSVGEA-UHFFFAOYSA-N
XLogP2.44
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-5-(trifluoromethoxy)pyrimidine 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 2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-5-(trifluoromethoxy)pyrimidine?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-5-(trifluoromethoxy)pyrimidine (CID 168963136) is 2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-5-(trifluoromethoxy)pyrimidine.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-5-(trifluoromethoxy)pyrimidine?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-5-(trifluoromethoxy)pyrimidine is FC(F)(F)Oc1cnc(OC2CCC3(CC2)OCCO3)nc1.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-5-(trifluoromethoxy)pyrimidine?
The InChIKey is NVNUKXAZHSVGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c14-13(15,16)22-10-7-17-11(18-8-10)21-9-1-3-12(4-2-9)19-5-6-20-12/h7-9H,1-6H2.
What are the key properties of 2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-5-(trifluoromethoxy)pyrimidine?
2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-5-(trifluoromethoxy)pyrimidine has a molecular weight of 320.27 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.5]decan-8-yloxy)-5-(trifluoromethoxy)pyrimidine is sourced from PubChem (CID 168963136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).