4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one

C11H12F6N2O — CID 103311479

IUPAC4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one
SMILESCC(C)n1ccc(CC(=O)C(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C11H12F6N2O/c1-6(2)19-4-3-7(18-19)5-8(20)9(10(12,13)14)11(15,16)17/h3-4,6,9H,5H2,1-2H3
InChIKeyZTWUMNZGNXVPRS-UHFFFAOYSA-N
MW302.22 g/mol
LogP3.32
Rot. Bonds4

About 4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one

4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one (PubChem CID 103311479) has the molecular formula C11H12F6N2O and a molecular weight of 302.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one
PubChem CID103311479
Molecular FormulaC11H12F6N2O
Molecular Weight302.22 g/mol
Exact Mass302.09
IUPAC Name4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one
SMILESCC(C)n1ccc(CC(=O)C(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C11H12F6N2O/c1-6(2)19-4-3-7(18-19)5-8(20)9(10(12,13)14)11(15,16)17/h3-4,6,9H,5H2,1-2H3
InChIKeyZTWUMNZGNXVPRS-UHFFFAOYSA-N
XLogP3.32
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one?
The IUPAC name of 4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one (CID 103311479) is 4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one is CC(C)n1ccc(CC(=O)C(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of 4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one?
The InChIKey is ZTWUMNZGNXVPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6N2O/c1-6(2)19-4-3-7(18-19)5-8(20)9(10(12,13)14)11(15,16)17/h3-4,6,9H,5H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one?
4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one has a molecular weight of 302.22 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1-propan-2-ylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one is sourced from PubChem (CID 103311479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).