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

C14H15F3N2O4 — CID 86676920

IUPAC6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
SMILESO=Cc1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C14H15F3N2O4/c15-14(16,17)12-18-9(8-20)7-11(19-12)23-10-1-3-13(4-2-10)21-5-6-22-13/h7-8,10H,1-6H2
InChIKeyAOZWQDYLIGESOB-UHFFFAOYSA-N
MW332.28 g/mol
LogP2.37
Rot. Bonds3

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

6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde (PubChem CID 86676920) has the molecular formula C14H15F3N2O4 and a molecular weight of 332.28 g/mol. Its IUPAC name is 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
PubChem CID86676920
Molecular FormulaC14H15F3N2O4
Molecular Weight332.28 g/mol
Exact Mass332.10
IUPAC Name6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
SMILESO=Cc1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C14H15F3N2O4/c15-14(16,17)12-18-9(8-20)7-11(19-12)23-10-1-3-13(4-2-10)21-5-6-22-13/h7-8,10H,1-6H2
InChIKeyAOZWQDYLIGESOB-UHFFFAOYSA-N
XLogP2.37
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 71257503
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)pyrimidine-4-carbonitrile
CID 71257980
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde
CID 89407703
6-Ethoxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
CID 83889190
6-Propan-2-yloxy-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
CID 83895912
6-(2-Methylpropoxy)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde
CID 83900289
4-[6-Formyl-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 154261271
6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-methylpyrimidine-4-carboxylic acid
CID 71263729
2-Methyl-6-(oxan-4-yloxy)pyrimidine-4-carbaldehyde
CID 175157161
2-Methyl-6-propan-2-yloxypyrimidine-4-carbaldehyde
CID 83875385
2-Ethyl-6-propan-2-yloxypyrimidine-4-carbaldehyde
CID 83878859

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde?
The IUPAC name of 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde (CID 86676920) is 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde?
The canonical SMILES for 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde is O=Cc1cc(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-carbaldehyde?
The InChIKey is AOZWQDYLIGESOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O4/c15-14(16,17)12-18-9(8-20)7-11(19-12)23-10-1-3-13(4-2-10)21-5-6-22-13/h7-8,10H,1-6H2.
What are the key properties of 6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde?
6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbaldehyde has a molecular weight of 332.28 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 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-carbaldehyde is sourced from PubChem (CID 86676920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).