(2,2-difluoro-2-fluorooxyethyl) 2,5-dimethylpyrazol-2-ium-1-carboxylate

C8H10F3N2O3+ — CID 59850906

IUPAC(2,2-difluoro-2-fluorooxyethyl) 2,5-dimethylpyrazol-2-ium-1-carboxylate
SMILESCc1cc[n+](C)n1C(=O)OCC(F)(F)OF
InChIInChI=1S/C8H10F3N2O3/c1-6-3-4-12(2)13(6)7(14)15-5-8(9,10)16-11/h3-4H,5H2,1-2H3/q+1
InChIKeyDAGZPOSSFNFYKM-UHFFFAOYSA-N
MW239.17 g/mol
LogP1.10
Rot. Bonds3

About (2,2-difluoro-2-fluorooxyethyl) 2,5-dimethylpyrazol-2-ium-1-carboxylate

(2,2-difluoro-2-fluorooxyethyl) 2,5-dimethylpyrazol-2-ium-1-carboxylate (PubChem CID 59850906) has the molecular formula C8H10F3N2O3+ and a molecular weight of 239.17 g/mol. Its IUPAC name is (2,2-difluoro-2-fluorooxyethyl) 2,5-dimethylpyrazol-2-ium-1-carboxylate.

Molecular Properties

Compound Name(2,2-difluoro-2-fluorooxyethyl) 2,5-dimethylpyrazol-2-ium-1-carboxylate
PubChem CID59850906
Molecular FormulaC8H10F3N2O3+
Molecular Weight239.17 g/mol
Exact Mass239.06
IUPAC Name(2,2-difluoro-2-fluorooxyethyl) 2,5-dimethylpyrazol-2-ium-1-carboxylate
SMILESCc1cc[n+](C)n1C(=O)OCC(F)(F)OF
InChIInChI=1S/C8H10F3N2O3/c1-6-3-4-12(2)13(6)7(14)15-5-8(9,10)16-11/h3-4H,5H2,1-2H3/q+1
InChIKeyDAGZPOSSFNFYKM-UHFFFAOYSA-N
XLogP1.10
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.17
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-2-fluorooxyethyl) 2,5-dimethylpyrazol-2-ium-1-carboxylate?
The IUPAC name of (2,2-difluoro-2-fluorooxyethyl) 2,5-dimethylpyrazol-2-ium-1-carboxylate (CID 59850906) is (2,2-difluoro-2-fluorooxyethyl) 2,5-dimethylpyrazol-2-ium-1-carboxylate.
What is the SMILES notation for (2,2-difluoro-2-fluorooxyethyl) 2,5-dimethylpyrazol-2-ium-1-carboxylate?
The canonical SMILES for (2,2-difluoro-2-fluorooxyethyl) 2,5-dimethylpyrazol-2-ium-1-carboxylate is Cc1cc[n+](C)n1C(=O)OCC(F)(F)OF.
What is the InChIKey of (2,2-difluoro-2-fluorooxyethyl) 2,5-dimethylpyrazol-2-ium-1-carboxylate?
The InChIKey is DAGZPOSSFNFYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N2O3/c1-6-3-4-12(2)13(6)7(14)15-5-8(9,10)16-11/h3-4H,5H2,1-2H3/q+1.
What are the key properties of (2,2-difluoro-2-fluorooxyethyl) 2,5-dimethylpyrazol-2-ium-1-carboxylate?
(2,2-difluoro-2-fluorooxyethyl) 2,5-dimethylpyrazol-2-ium-1-carboxylate has a molecular weight of 239.17 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-2-fluorooxyethyl) 2,5-dimethylpyrazol-2-ium-1-carboxylate is sourced from PubChem (CID 59850906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).