[8-ethyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate

C13H11F3O4 — CID 70003373

IUPAC[8-ethyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate
SMILESCCc1cccc2c1OC(C(F)(F)F)C(OC(=O)O)=C2
InChIInChI=1S/C13H11F3O4/c1-2-7-4-3-5-8-6-9(19-12(17)18)11(13(14,15)16)20-10(7)8/h3-6,11H,2H2,1H3,(H,17,18)
InChIKeyJCATWUJBQHSNBX-UHFFFAOYSA-N
MW288.22 g/mol
LogP3.61
Rot. Bonds2

About [8-ethyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate

[8-ethyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate (PubChem CID 70003373) has the molecular formula C13H11F3O4 and a molecular weight of 288.22 g/mol. Its IUPAC name is [8-ethyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[8-ethyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate
PubChem CID70003373
Molecular FormulaC13H11F3O4
Molecular Weight288.22 g/mol
Exact Mass288.06
IUPAC Name[8-ethyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate
SMILESCCc1cccc2c1OC(C(F)(F)F)C(OC(=O)O)=C2
InChIInChI=1S/C13H11F3O4/c1-2-7-4-3-5-8-6-9(19-12(17)18)11(13(14,15)16)20-10(7)8/h3-6,11H,2H2,1H3,(H,17,18)
InChIKeyJCATWUJBQHSNBX-UHFFFAOYSA-N
XLogP3.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [8-ethyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate?
The IUPAC name of [8-ethyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate (CID 70003373) is [8-ethyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate.
What is the SMILES notation for [8-ethyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate?
The canonical SMILES for [8-ethyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate is CCc1cccc2c1OC(C(F)(F)F)C(OC(=O)O)=C2.
What is the InChIKey of [8-ethyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate?
The InChIKey is JCATWUJBQHSNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4/c1-2-7-4-3-5-8-6-9(19-12(17)18)11(13(14,15)16)20-10(7)8/h3-6,11H,2H2,1H3,(H,17,18).
What are the key properties of [8-ethyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate?
[8-ethyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate has a molecular weight of 288.22 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-ethyl-2-(trifluoromethyl)-2H-chromen-3-yl] hydrogen carbonate is sourced from PubChem (CID 70003373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).