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

C7H2F8N2O3 — CID 87377974

IUPAC[1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1c(C(F)(F)F)cnn1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H2F8N2O3/c8-5(9,10)2-1-16-17(3(2)20-4(18)19)7(14,15)6(11,12)13/h1H,(H,18,19)
InChIKeyILEOWFVIORYEPK-UHFFFAOYSA-N
MW314.09 g/mol
LogP3.07
Rot. Bonds2

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

[1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate (PubChem CID 87377974) has the molecular formula C7H2F8N2O3 and a molecular weight of 314.09 g/mol. Its IUPAC name is [1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate
PubChem CID87377974
Molecular FormulaC7H2F8N2O3
Molecular Weight314.09 g/mol
Exact Mass313.99
IUPAC Name[1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1c(C(F)(F)F)cnn1C(F)(F)C(F)(F)F
InChIInChI=1S/C7H2F8N2O3/c8-5(9,10)2-1-16-17(3(2)20-4(18)19)7(14,15)6(11,12)13/h1H,(H,18,19)
InChIKeyILEOWFVIORYEPK-UHFFFAOYSA-N
XLogP3.07
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.09
LogP ≤ 53.07
H-Bond Donors ≤ 51
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 [1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate?
The IUPAC name of [1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate (CID 87377974) is [1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate?
The canonical SMILES for [1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate is O=C(O)Oc1c(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] hydrogen carbonate?
The InChIKey is ILEOWFVIORYEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F8N2O3/c8-5(9,10)2-1-16-17(3(2)20-4(18)19)7(14,15)6(11,12)13/h1H,(H,18,19).
What are the key properties of [1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate?
[1-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl] hydrogen carbonate has a molecular weight of 314.09 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 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] hydrogen carbonate is sourced from PubChem (CID 87377974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).