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

C17H21F3N2O4 — CID 71257637

IUPAC4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidine
SMILESCCO/C=C/c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C17H21F3N2O4/c1-2-23-8-5-12-11-14(22-15(21-12)17(18,19)20)26-13-3-6-16(7-4-13)24-9-10-25-16/h5,8,11,13H,2-4,6-7,9-10H2,1H3/b8-5+
InChIKeyDJLJJBPQLSSWPL-VMPITWQZSA-N
MW374.36 g/mol
LogP3.57
Rot. Bonds5

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

4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 71257637) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidine
PubChem CID71257637
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Name4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidine
SMILESCCO/C=C/c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C17H21F3N2O4/c1-2-23-8-5-12-11-14(22-15(21-12)17(18,19)20)26-13-3-6-16(7-4-13)24-9-10-25-16/h5,8,11,13H,2-4,6-7,9-10H2,1H3/b8-5+
InChIKeyDJLJJBPQLSSWPL-VMPITWQZSA-N
XLogP3.57
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257309
(1S)-1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257465
(1R)-1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257505
1-[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257658
[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]methanol
CID 71257801
6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidine-4-carbonitrile
CID 71257980
4-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-6-propyl-2-(trifluoromethyl)pyrimidine
CID 71263726
4-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-6-(2-ethoxyethenyl)-2-(trifluoromethyl)pyrimidine
CID 78055315
4-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-6-prop-1-en-2-yl-2-(trifluoromethyl)pyrimidine
CID 86676928
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetaldehyde
CID 89407703
1-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethenol
CID 89412237
(E)-2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethenol
CID 136491643

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidine (CID 71257637) is 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidine is CCO/C=C/c1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1.
What is the InChIKey of 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is DJLJJBPQLSSWPL-VMPITWQZSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-2-23-8-5-12-11-14(22-15(21-12)17(18,19)20)26-13-3-6-16(7-4-13)24-9-10-25-16/h5,8,11,13H,2-4,6-7,9-10H2,1H3/b8-5+.
What are the key properties of 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidine?
4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 374.36 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-[(E)-2-ethoxyethenyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 71257637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).