2,2,2-trifluoro-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone

C6H2F6N2O — CID 11009809

IUPAC2,2,2-trifluoro-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
SMILESO=C(c1cn[nH]c1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H2F6N2O/c7-5(8,9)3-2(1-13-14-3)4(15)6(10,11)12/h1H,(H,13,14)
InChIKeyPCLLMNFRDBCHJX-UHFFFAOYSA-N
MW232.08 g/mol
LogP2.17
Rot. Bonds1

About 2,2,2-trifluoro-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone

2,2,2-trifluoro-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone (PubChem CID 11009809) has the molecular formula C6H2F6N2O and a molecular weight of 232.08 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
PubChem CID11009809
Molecular FormulaC6H2F6N2O
Molecular Weight232.08 g/mol
Exact Mass232.01
IUPAC Name2,2,2-trifluoro-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
SMILESO=C(c1cn[nH]c1C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H2F6N2O/c7-5(8,9)3-2(1-13-14-3)4(15)6(10,11)12/h1H,(H,13,14)
InChIKeyPCLLMNFRDBCHJX-UHFFFAOYSA-N
XLogP2.17
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone (CID 11009809) is 2,2,2-trifluoro-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone is O=C(c1cn[nH]c1C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone?
The InChIKey is PCLLMNFRDBCHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F6N2O/c7-5(8,9)3-2(1-13-14-3)4(15)6(10,11)12/h1H,(H,13,14).
What are the key properties of 2,2,2-trifluoro-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone?
2,2,2-trifluoro-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone has a molecular weight of 232.08 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone is sourced from PubChem (CID 11009809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).