[1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate

C7H2F8N2O2 — CID 91071729

IUPAC[1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate
SMILESO=COc1c(C(F)(F)F)cnn1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H2F8N2O2/c8-5(9,10)3-1-16-17(4(3)19-2-18)7(14,15)6(11,12)13/h1-2H
InChIKeyYTEAXQYVHNDECN-UHFFFAOYSA-N
MW298.09 g/mol
LogP2.55
Rot. Bonds3

About [1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate

[1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate (PubChem CID 91071729) has the molecular formula C7H2F8N2O2 and a molecular weight of 298.09 g/mol. Its IUPAC name is [1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate.

Molecular Properties

Compound Name[1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate
PubChem CID91071729
Molecular FormulaC7H2F8N2O2
Molecular Weight298.09 g/mol
Exact Mass298.00
IUPAC Name[1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate
SMILESO=COc1c(C(F)(F)F)cnn1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H2F8N2O2/c8-5(9,10)3-1-16-17(4(3)19-2-18)7(14,15)6(11,12)13/h1-2H
InChIKeyYTEAXQYVHNDECN-UHFFFAOYSA-N
XLogP2.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate?
The IUPAC name of [1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate (CID 91071729) is [1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate.
What is the SMILES notation for [1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate?
The canonical SMILES for [1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate is O=COc1c(C(F)(F)F)cnn1C(F)(F)C(F)(F)F.
What is the InChIKey of [1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate?
The InChIKey is YTEAXQYVHNDECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F8N2O2/c8-5(9,10)3-1-16-17(4(3)19-2-18)7(14,15)6(11,12)13/h1-2H.
What are the key properties of [1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate?
[1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate has a molecular weight of 298.09 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] formate is sourced from PubChem (CID 91071729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).