ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl]acetate

C11H11F7N2O2 — CID 102191289

IUPACethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)C(F)(F)C(F)(F)F)nn1C
InChIInChI=1S/C11H11F7N2O2/c1-3-22-8(21)5-6-4-7(19-20(6)2)9(12,13)10(14,15)11(16,17)18/h4H,3,5H2,1-2H3
InChIKeyCCCFGOLUOHAGOK-UHFFFAOYSA-N
MW336.21 g/mol
LogP2.82
Rot. Bonds5

About ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl]acetate

ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl]acetate (PubChem CID 102191289) has the molecular formula C11H11F7N2O2 and a molecular weight of 336.21 g/mol. Its IUPAC name is ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl]acetate
PubChem CID102191289
Molecular FormulaC11H11F7N2O2
Molecular Weight336.21 g/mol
Exact Mass336.07
IUPAC Nameethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)C(F)(F)C(F)(F)F)nn1C
InChIInChI=1S/C11H11F7N2O2/c1-3-22-8(21)5-6-4-7(19-20(6)2)9(12,13)10(14,15)11(16,17)18/h4H,3,5H2,1-2H3
InChIKeyCCCFGOLUOHAGOK-UHFFFAOYSA-N
XLogP2.82
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl]acetate (CID 102191289) is ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl]acetate is CCOC(=O)Cc1cc(C(F)(F)C(F)(F)C(F)(F)F)nn1C.
What is the InChIKey of ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl]acetate?
The InChIKey is CCCFGOLUOHAGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F7N2O2/c1-3-22-8(21)5-6-4-7(19-20(6)2)9(12,13)10(14,15)11(16,17)18/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl]acetate?
ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl]acetate has a molecular weight of 336.21 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylpyrazol-5-yl]acetate is sourced from PubChem (CID 102191289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).