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

C9H8F6N2O — CID 103311551

IUPAC4,4,4-trifluoro-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one
SMILESCn1ccc(CC(=O)C(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C9H8F6N2O/c1-17-3-2-5(16-17)4-6(18)7(8(10,11)12)9(13,14)15/h2-3,7H,4H2,1H3
InChIKeyRMUQRLNXCJUAET-UHFFFAOYSA-N
MW274.16 g/mol
LogP2.27
Rot. Bonds3

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

4,4,4-trifluoro-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one (PubChem CID 103311551) has the molecular formula C9H8F6N2O and a molecular weight of 274.16 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one
PubChem CID103311551
Molecular FormulaC9H8F6N2O
Molecular Weight274.16 g/mol
Exact Mass274.05
IUPAC Name4,4,4-trifluoro-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one
SMILESCn1ccc(CC(=O)C(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C9H8F6N2O/c1-17-3-2-5(16-17)4-6(18)7(8(10,11)12)9(13,14)15/h2-3,7H,4H2,1H3
InChIKeyRMUQRLNXCJUAET-UHFFFAOYSA-N
XLogP2.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 52.27
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-methylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one?
The IUPAC name of 4,4,4-trifluoro-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one (CID 103311551) is 4,4,4-trifluoro-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one is Cn1ccc(CC(=O)C(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of 4,4,4-trifluoro-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one?
The InChIKey is RMUQRLNXCJUAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6N2O/c1-17-3-2-5(16-17)4-6(18)7(8(10,11)12)9(13,14)15/h2-3,7H,4H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one?
4,4,4-trifluoro-1-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one has a molecular weight of 274.16 g/mol, XLogP of 2.27, 3 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-methylpyrazol-3-yl)-3-(trifluoromethyl)butan-2-one is sourced from PubChem (CID 103311551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).