2,2-difluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3-trimethylsilyl-1H-pyrazol-4-yl]ethanone

C10H11F7N2OSi — CID 122227772

IUPAC2,2-difluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3-trimethylsilyl-1H-pyrazol-4-yl]ethanone
SMILESC[Si](C)(C)c1n[nH]c(C(F)(F)C(F)(F)F)c1C(=O)C(F)F
InChIInChI=1S/C10H11F7N2OSi/c1-21(2,3)8-4(5(20)7(11)12)6(18-19-8)9(13,14)10(15,16)17/h7H,1-3H3,(H,18,19)
InChIKeyMYOQWHPUGHCETE-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.06
Rot. Bonds4

About 2,2-difluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3-trimethylsilyl-1H-pyrazol-4-yl]ethanone

2,2-difluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3-trimethylsilyl-1H-pyrazol-4-yl]ethanone (PubChem CID 122227772) has the molecular formula C10H11F7N2OSi and a molecular weight of 336.28 g/mol. Its IUPAC name is 2,2-difluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3-trimethylsilyl-1H-pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3-trimethylsilyl-1H-pyrazol-4-yl]ethanone
PubChem CID122227772
Molecular FormulaC10H11F7N2OSi
Molecular Weight336.28 g/mol
Exact Mass336.05
IUPAC Name2,2-difluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3-trimethylsilyl-1H-pyrazol-4-yl]ethanone
SMILESC[Si](C)(C)c1n[nH]c(C(F)(F)C(F)(F)F)c1C(=O)C(F)F
InChIInChI=1S/C10H11F7N2OSi/c1-21(2,3)8-4(5(20)7(11)12)6(18-19-8)9(13,14)10(15,16)17/h7H,1-3H3,(H,18,19)
InChIKeyMYOQWHPUGHCETE-UHFFFAOYSA-N
XLogP3.06
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3-trimethylsilyl-1H-pyrazol-4-yl]ethanone?
The IUPAC name of 2,2-difluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3-trimethylsilyl-1H-pyrazol-4-yl]ethanone (CID 122227772) is 2,2-difluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3-trimethylsilyl-1H-pyrazol-4-yl]ethanone.
What is the SMILES notation for 2,2-difluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3-trimethylsilyl-1H-pyrazol-4-yl]ethanone?
The canonical SMILES for 2,2-difluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3-trimethylsilyl-1H-pyrazol-4-yl]ethanone is C[Si](C)(C)c1n[nH]c(C(F)(F)C(F)(F)F)c1C(=O)C(F)F.
What is the InChIKey of 2,2-difluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3-trimethylsilyl-1H-pyrazol-4-yl]ethanone?
The InChIKey is MYOQWHPUGHCETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F7N2OSi/c1-21(2,3)8-4(5(20)7(11)12)6(18-19-8)9(13,14)10(15,16)17/h7H,1-3H3,(H,18,19).
What are the key properties of 2,2-difluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3-trimethylsilyl-1H-pyrazol-4-yl]ethanone?
2,2-difluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3-trimethylsilyl-1H-pyrazol-4-yl]ethanone has a molecular weight of 336.28 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[5-(1,1,2,2,2-pentafluoroethyl)-3-trimethylsilyl-1H-pyrazol-4-yl]ethanone is sourced from PubChem (CID 122227772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).