2,2,2-trifluoro-1-(1-propan-2-ylpyrazol-4-yl)ethanone

C8H9F3N2O — CID 63754238

IUPAC2,2,2-trifluoro-1-(1-propan-2-ylpyrazol-4-yl)ethanone
SMILESCC(C)n1cc(C(=O)C(F)(F)F)cn1
InChIInChI=1S/C8H9F3N2O/c1-5(2)13-4-6(3-12-13)7(14)8(9,10)11/h3-5H,1-2H3
InChIKeyJAVDJDQEDRNTQR-UHFFFAOYSA-N
MW206.17 g/mol
LogP2.21
Rot. Bonds2

About 2,2,2-trifluoro-1-(1-propan-2-ylpyrazol-4-yl)ethanone

2,2,2-trifluoro-1-(1-propan-2-ylpyrazol-4-yl)ethanone (PubChem CID 63754238) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1-propan-2-ylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1-propan-2-ylpyrazol-4-yl)ethanone
PubChem CID63754238
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name2,2,2-trifluoro-1-(1-propan-2-ylpyrazol-4-yl)ethanone
SMILESCC(C)n1cc(C(=O)C(F)(F)F)cn1
InChIInChI=1S/C8H9F3N2O/c1-5(2)13-4-6(3-12-13)7(14)8(9,10)11/h3-5H,1-2H3
InChIKeyJAVDJDQEDRNTQR-UHFFFAOYSA-N
XLogP2.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 52.21
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-propan-2-ylpyrazol-4-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(1-propan-2-ylpyrazol-4-yl)ethanone (CID 63754238) is 2,2,2-trifluoro-1-(1-propan-2-ylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(1-propan-2-ylpyrazol-4-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(1-propan-2-ylpyrazol-4-yl)ethanone is CC(C)n1cc(C(=O)C(F)(F)F)cn1.
What is the InChIKey of 2,2,2-trifluoro-1-(1-propan-2-ylpyrazol-4-yl)ethanone?
The InChIKey is JAVDJDQEDRNTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O/c1-5(2)13-4-6(3-12-13)7(14)8(9,10)11/h3-5H,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-(1-propan-2-ylpyrazol-4-yl)ethanone?
2,2,2-trifluoro-1-(1-propan-2-ylpyrazol-4-yl)ethanone has a molecular weight of 206.17 g/mol, XLogP of 2.21, 2 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-propan-2-ylpyrazol-4-yl)ethanone is sourced from PubChem (CID 63754238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).