4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole;4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole

C24H28Br2F6N4O4 — CID 159486325

About 4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole;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)-3-(trifluoromethyl)pyrazole;4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole (PubChem CID 159486325) has the molecular formula C24H28Br2F6N4O4 and a molecular weight of 710.31 g/mol. Its IUPAC name is 4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole;4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

• Compound Name: 4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole;4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole
• PubChem CID: 159486325
• Molecular Formula: C24H28Br2F6N4O4
• Molecular Weight: 710.31 g/mol
• Exact Mass: 708.04
• IUPAC Name: 4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole;4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole
• SMILES: FC(F)(F)c1c(Br)cnn1C1CCC2(CC1)OCCO2.FC(F)(F)c1nn(C2CCC3(CC2)OCCO3)cc1Br
• InChI: InChI=1S/2C12H14BrF3N2O2/c13-9-7-18(17-10(9)12(14,15)16)8-1-3-11(4-2-8)19-5-6-20-11;13-9-7-17-18(10(9)12(14,15)16)8-1-3-11(4-2-8)19-5-6-20-11/h2*7-8H,1-6H2
• InChIKey: LXQAUKAXMMJXGQ-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 72.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.31
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole;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)-3-(trifluoromethyl)pyrazole;4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole (CID 159486325) is 4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole;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)-3-(trifluoromethyl)pyrazole;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)-3-(trifluoromethyl)pyrazole;4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole is FC(F)(F)c1c(Br)cnn1C1CCC2(CC1)OCCO2.FC(F)(F)c1nn(C2CCC3(CC2)OCCO3)cc1Br.

What is the InChIKey of 4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole;4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole?

The InChIKey is LXQAUKAXMMJXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14BrF3N2O2/c13-9-7-18(17-10(9)12(14,15)16)8-1-3-11(4-2-8)19-5-6-20-11;13-9-7-17-18(10(9)12(14,15)16)8-1-3-11(4-2-8)19-5-6-20-11/h2*7-8H,1-6H2.

What are the key properties of 4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole;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)-3-(trifluoromethyl)pyrazole;4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole has a molecular weight of 710.31 g/mol, XLogP of 7.05, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole;4-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 159486325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).