5-ethoxy-1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methyl-3-(trifluoromethyl)pyrazole

C11H8F12N2O — CID 12545119

IUPAC5-ethoxy-1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methyl-3-(trifluoromethyl)pyrazole
SMILESCCOc1c(C)c(C(F)(F)F)nn1C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8F12N2O/c1-3-26-6-4(2)5(7(12,13)14)24-25(6)8(9(15,16)17,10(18,19)20)11(21,22)23/h3H2,1-2H3
InChIKeyXWSACDKOZMQHNV-UHFFFAOYSA-N
MW412.17 g/mol
LogP4.99
Rot. Bonds3

About 5-ethoxy-1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methyl-3-(trifluoromethyl)pyrazole

5-ethoxy-1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 12545119) has the molecular formula C11H8F12N2O and a molecular weight of 412.17 g/mol. Its IUPAC name is 5-ethoxy-1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-ethoxy-1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methyl-3-(trifluoromethyl)pyrazole
PubChem CID12545119
Molecular FormulaC11H8F12N2O
Molecular Weight412.17 g/mol
Exact Mass412.04
IUPAC Name5-ethoxy-1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methyl-3-(trifluoromethyl)pyrazole
SMILESCCOc1c(C)c(C(F)(F)F)nn1C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8F12N2O/c1-3-26-6-4(2)5(7(12,13)14)24-25(6)8(9(15,16)17,10(18,19)20)11(21,22)23/h3H2,1-2H3
InChIKeyXWSACDKOZMQHNV-UHFFFAOYSA-N
XLogP4.99
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.17
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-ethoxy-1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methyl-3-(trifluoromethyl)pyrazole (CID 12545119) is 5-ethoxy-1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-ethoxy-1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-ethoxy-1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methyl-3-(trifluoromethyl)pyrazole is CCOc1c(C)c(C(F)(F)F)nn1C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-ethoxy-1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is XWSACDKOZMQHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F12N2O/c1-3-26-6-4(2)5(7(12,13)14)24-25(6)8(9(15,16)17,10(18,19)20)11(21,22)23/h3H2,1-2H3.
What are the key properties of 5-ethoxy-1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methyl-3-(trifluoromethyl)pyrazole?
5-ethoxy-1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 412.17 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 12545119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).