2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethanone

C8H9F3N2O — CID 54593392

IUPAC2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C8H9F3N2O/c1-4-6(5(2)13(3)12-4)7(14)8(9,10)11/h1-3H3
InChIKeyZIQGDXWRGNPXBL-UHFFFAOYSA-N
MW206.17 g/mol
LogP1.78
Rot. Bonds1

About 2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethanone

2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethanone (PubChem CID 54593392) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
PubChem CID54593392
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(C)c1C(=O)C(F)(F)F
InChIInChI=1S/C8H9F3N2O/c1-4-6(5(2)13(3)12-4)7(14)8(9,10)11/h1-3H3
InChIKeyZIQGDXWRGNPXBL-UHFFFAOYSA-N
XLogP1.78
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethanone (CID 54593392) is 2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethanone is Cc1nn(C)c(C)c1C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethanone?
The InChIKey is ZIQGDXWRGNPXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O/c1-4-6(5(2)13(3)12-4)7(14)8(9,10)11/h1-3H3.
What are the key properties of 2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethanone?
2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethanone has a molecular weight of 206.17 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 54593392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).