4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole

C12H14BrF3N2O2 — CID 58516062

IUPAC4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1c(Br)cnn1C1CCC2(CC1)OCCO2
InChIInChI=1S/C12H14BrF3N2O2/c13-9-7-17-18(10(9)12(14,15)16)8-1-3-11(4-2-8)19-5-6-20-11/h7-8H,1-6H2
InChIKeyKORCYCQCSRFWMH-UHFFFAOYSA-N
MW355.15 g/mol
LogP3.52
Rot. Bonds1

About 4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole

4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole (PubChem CID 58516062) has the molecular formula C12H14BrF3N2O2 and a molecular weight of 355.15 g/mol. Its IUPAC name is 4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole
PubChem CID58516062
Molecular FormulaC12H14BrF3N2O2
Molecular Weight355.15 g/mol
Exact Mass354.02
IUPAC Name4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1c(Br)cnn1C1CCC2(CC1)OCCO2
InChIInChI=1S/C12H14BrF3N2O2/c13-9-7-17-18(10(9)12(14,15)16)8-1-3-11(4-2-8)19-5-6-20-11/h7-8H,1-6H2
InChIKeyKORCYCQCSRFWMH-UHFFFAOYSA-N
XLogP3.52
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole (CID 58516062) is 4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole is FC(F)(F)c1c(Br)cnn1C1CCC2(CC1)OCCO2.
What is the InChIKey of 4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole?
The InChIKey is KORCYCQCSRFWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O2/c13-9-7-17-18(10(9)12(14,15)16)8-1-3-11(4-2-8)19-5-6-20-11/h7-8H,1-6H2.
What are the key properties of 4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole?
4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole has a molecular weight of 355.15 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 58516062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).