1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)pyrazole

C12H15F3N2O2 — CID 116621333

IUPAC1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1ccn(C2CCOC3(CCOC3)C2)n1
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)10-1-4-17(16-10)9-2-5-19-11(7-9)3-6-18-8-11/h1,4,9H,2-3,5-8H2
InChIKeyLUJJRBOTZVCRFL-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.41
Rot. Bonds1

About 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)pyrazole

1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)pyrazole (PubChem CID 116621333) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)pyrazole
PubChem CID116621333
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1ccn(C2CCOC3(CCOC3)C2)n1
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)10-1-4-17(16-10)9-2-5-19-11(7-9)3-6-18-8-11/h1,4,9H,2-3,5-8H2
InChIKeyLUJJRBOTZVCRFL-UHFFFAOYSA-N
XLogP2.41
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)pyrazole (CID 116621333) is 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)pyrazole is FC(F)(F)c1ccn(C2CCOC3(CCOC3)C2)n1.
What is the InChIKey of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)pyrazole?
The InChIKey is LUJJRBOTZVCRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c13-12(14,15)10-1-4-17(16-10)9-2-5-19-11(7-9)3-6-18-8-11/h1,4,9H,2-3,5-8H2.
What are the key properties of 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)pyrazole?
1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)pyrazole has a molecular weight of 276.26 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 116621333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).