ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate

C11H11F5O3 — CID 171836152

IUPACethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate
SMILESCC.CCOC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5O3.C2H6/c1-2-16-9(15)17-8-6(13)4(11)3(10)5(12)7(8)14;1-2/h2H2,1H3;1-2H3
InChIKeyAATDXYWFOAJFAX-UHFFFAOYSA-N
MW286.20 g/mol
LogP3.94
Rot. Bonds2

About ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate

ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate (PubChem CID 171836152) has the molecular formula C11H11F5O3 and a molecular weight of 286.20 g/mol. Its IUPAC name is ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate.

Molecular Properties

Compound Nameethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate
PubChem CID171836152
Molecular FormulaC11H11F5O3
Molecular Weight286.20 g/mol
Exact Mass286.06
IUPAC Nameethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate
SMILESCC.CCOC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5O3.C2H6/c1-2-16-9(15)17-8-6(13)4(11)3(10)5(12)7(8)14;1-2/h2H2,1H3;1-2H3
InChIKeyAATDXYWFOAJFAX-UHFFFAOYSA-N
XLogP3.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate?
The IUPAC name of ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate (CID 171836152) is ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate.
What is the SMILES notation for ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate?
The canonical SMILES for ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate is CC.CCOC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate?
The InChIKey is AATDXYWFOAJFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5O3.C2H6/c1-2-16-9(15)17-8-6(13)4(11)3(10)5(12)7(8)14;1-2/h2H2,1H3;1-2H3.
What are the key properties of ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate?
ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate has a molecular weight of 286.20 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate is sourced from PubChem (CID 171836152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).