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

C12H14F6N2O — CID 103311478

IUPAC1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
SMILESCCC(C)n1ccc(CC(=O)C(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C12H14F6N2O/c1-3-7(2)20-5-4-8(19-20)6-9(21)10(11(13,14)15)12(16,17)18/h4-5,7,10H,3,6H2,1-2H3
InChIKeyNECXNOHCJGTORS-UHFFFAOYSA-N
MW316.25 g/mol
LogP3.71
Rot. Bonds5

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

1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one (PubChem CID 103311478) has the molecular formula C12H14F6N2O and a molecular weight of 316.25 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
PubChem CID103311478
Molecular FormulaC12H14F6N2O
Molecular Weight316.25 g/mol
Exact Mass316.10
IUPAC Name1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
SMILESCCC(C)n1ccc(CC(=O)C(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C12H14F6N2O/c1-3-7(2)20-5-4-8(19-20)6-9(21)10(11(13,14)15)12(16,17)18/h4-5,7,10H,3,6H2,1-2H3
InChIKeyNECXNOHCJGTORS-UHFFFAOYSA-N
XLogP3.71
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
The IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one (CID 103311478) is 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one is CCC(C)n1ccc(CC(=O)C(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
The InChIKey is NECXNOHCJGTORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6N2O/c1-3-7(2)20-5-4-8(19-20)6-9(21)10(11(13,14)15)12(16,17)18/h4-5,7,10H,3,6H2,1-2H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one has a molecular weight of 316.25 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpyrazol-3-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one is sourced from PubChem (CID 103311478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).