3-[[difluoro(trifluoromethoxy)methoxy]-difluoromethyl]-1-methylpyrazole

C7H5F7N2O2 — CID 58542507

IUPAC3-[[difluoro(trifluoromethoxy)methoxy]-difluoromethyl]-1-methylpyrazole
SMILESCn1ccc(C(F)(F)OC(F)(F)OC(F)(F)F)n1
InChIInChI=1S/C7H5F7N2O2/c1-16-3-2-4(15-16)5(8,9)17-7(13,14)18-6(10,11)12/h2-3H,1H3
InChIKeyZTKOXEQNCWWSNZ-UHFFFAOYSA-N
MW282.12 g/mol
LogP2.57
Rot. Bonds4

About 3-[[difluoro(trifluoromethoxy)methoxy]-difluoromethyl]-1-methylpyrazole

3-[[difluoro(trifluoromethoxy)methoxy]-difluoromethyl]-1-methylpyrazole (PubChem CID 58542507) has the molecular formula C7H5F7N2O2 and a molecular weight of 282.12 g/mol. Its IUPAC name is 3-[[difluoro(trifluoromethoxy)methoxy]-difluoromethyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[[difluoro(trifluoromethoxy)methoxy]-difluoromethyl]-1-methylpyrazole
PubChem CID58542507
Molecular FormulaC7H5F7N2O2
Molecular Weight282.12 g/mol
Exact Mass282.02
IUPAC Name3-[[difluoro(trifluoromethoxy)methoxy]-difluoromethyl]-1-methylpyrazole
SMILESCn1ccc(C(F)(F)OC(F)(F)OC(F)(F)F)n1
InChIInChI=1S/C7H5F7N2O2/c1-16-3-2-4(15-16)5(8,9)17-7(13,14)18-6(10,11)12/h2-3H,1H3
InChIKeyZTKOXEQNCWWSNZ-UHFFFAOYSA-N
XLogP2.57
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.12
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[difluoro(trifluoromethoxy)methoxy]-difluoromethyl]-1-methylpyrazole?
The IUPAC name of 3-[[difluoro(trifluoromethoxy)methoxy]-difluoromethyl]-1-methylpyrazole (CID 58542507) is 3-[[difluoro(trifluoromethoxy)methoxy]-difluoromethyl]-1-methylpyrazole.
What is the SMILES notation for 3-[[difluoro(trifluoromethoxy)methoxy]-difluoromethyl]-1-methylpyrazole?
The canonical SMILES for 3-[[difluoro(trifluoromethoxy)methoxy]-difluoromethyl]-1-methylpyrazole is Cn1ccc(C(F)(F)OC(F)(F)OC(F)(F)F)n1.
What is the InChIKey of 3-[[difluoro(trifluoromethoxy)methoxy]-difluoromethyl]-1-methylpyrazole?
The InChIKey is ZTKOXEQNCWWSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F7N2O2/c1-16-3-2-4(15-16)5(8,9)17-7(13,14)18-6(10,11)12/h2-3H,1H3.
What are the key properties of 3-[[difluoro(trifluoromethoxy)methoxy]-difluoromethyl]-1-methylpyrazole?
3-[[difluoro(trifluoromethoxy)methoxy]-difluoromethyl]-1-methylpyrazole has a molecular weight of 282.12 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[difluoro(trifluoromethoxy)methoxy]-difluoromethyl]-1-methylpyrazole is sourced from PubChem (CID 58542507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).