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

C15H17F3N2O4 — CID 89407703

IUPAC2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde
SMILESO=CCc1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N2O4/c16-15(17,18)13-19-10(3-6-21)9-12(20-13)24-11-1-4-14(5-2-11)22-7-8-23-14/h6,9,11H,1-5,7-8H2
InChIKeyOUTCEZRZBQOUGW-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.30
Rot. Bonds4

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

2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde (PubChem CID 89407703) has the molecular formula C15H17F3N2O4 and a molecular weight of 346.31 g/mol. Its IUPAC name is 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde
PubChem CID89407703
Molecular FormulaC15H17F3N2O4
Molecular Weight346.31 g/mol
Exact Mass346.11
IUPAC Name2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde
SMILESO=CCc1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C15H17F3N2O4/c16-15(17,18)13-19-10(3-6-21)9-12(20-13)24-11-1-4-14(5-2-11)22-7-8-23-14/h6,9,11H,1-5,7-8H2
InChIKeyOUTCEZRZBQOUGW-UHFFFAOYSA-N
XLogP2.30
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.30
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

Methyl 2-[6-(1,4-dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate
CID 71257262
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanedioic acid
CID 71257269
2-[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257309
Methyl 1-[6-(1,4-dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropanecarboxylate
CID 71257370
(1S)-1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257465
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoic acid
CID 71257497
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetic acid
CID 71257499
(1R)-1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257505
Ethyl 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoate
CID 71257632
4-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-6-[(E)-2-ethoxyvinyl]-2-(trifluoromethyl)pyrimidine
CID 71257637
1-[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257658
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanedioic acid
CID 71257681

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde?
The IUPAC name of 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde (CID 89407703) is 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde.
What is the SMILES notation for 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde?
The canonical SMILES for 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde is O=CCc1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1.
What is the InChIKey of 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde?
The InChIKey is OUTCEZRZBQOUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O4/c16-15(17,18)13-19-10(3-6-21)9-12(20-13)24-11-1-4-14(5-2-11)22-7-8-23-14/h6,9,11H,1-5,7-8H2.
What are the key properties of 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde?
2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde has a molecular weight of 346.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde is sourced from PubChem (CID 89407703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).