6-(1-ethoxy-1,2,2-trifluoroethoxy)-2,3,4,5-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid

C11H9F7O4 — CID 140980247

IUPAC6-(1-ethoxy-1,2,2-trifluoroethoxy)-2,3,4,5-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESCCOC(F)(OC1C(F)=C(F)C(F)=C(F)C1C(=O)O)C(F)F
InChIInChI=1S/C11H9F7O4/c1-2-21-11(18,10(16)17)22-8-3(9(19)20)4(12)5(13)6(14)7(8)15/h3,8,10H,2H2,1H3,(H,19,20)
InChIKeyIFKXZWSSZODZHU-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.31
Rot. Bonds6

About 6-(1-ethoxy-1,2,2-trifluoroethoxy)-2,3,4,5-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid

6-(1-ethoxy-1,2,2-trifluoroethoxy)-2,3,4,5-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 140980247) has the molecular formula C11H9F7O4 and a molecular weight of 338.18 g/mol. Its IUPAC name is 6-(1-ethoxy-1,2,2-trifluoroethoxy)-2,3,4,5-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(1-ethoxy-1,2,2-trifluoroethoxy)-2,3,4,5-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID140980247
Molecular FormulaC11H9F7O4
Molecular Weight338.18 g/mol
Exact Mass338.04
IUPAC Name6-(1-ethoxy-1,2,2-trifluoroethoxy)-2,3,4,5-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESCCOC(F)(OC1C(F)=C(F)C(F)=C(F)C1C(=O)O)C(F)F
InChIInChI=1S/C11H9F7O4/c1-2-21-11(18,10(16)17)22-8-3(9(19)20)4(12)5(13)6(14)7(8)15/h3,8,10H,2H2,1H3,(H,19,20)
InChIKeyIFKXZWSSZODZHU-UHFFFAOYSA-N
XLogP3.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-ethoxy-1,2,2-trifluoroethoxy)-2,3,4,5-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-(1-ethoxy-1,2,2-trifluoroethoxy)-2,3,4,5-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid (CID 140980247) is 6-(1-ethoxy-1,2,2-trifluoroethoxy)-2,3,4,5-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-(1-ethoxy-1,2,2-trifluoroethoxy)-2,3,4,5-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-(1-ethoxy-1,2,2-trifluoroethoxy)-2,3,4,5-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid is CCOC(F)(OC1C(F)=C(F)C(F)=C(F)C1C(=O)O)C(F)F.
What is the InChIKey of 6-(1-ethoxy-1,2,2-trifluoroethoxy)-2,3,4,5-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is IFKXZWSSZODZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F7O4/c1-2-21-11(18,10(16)17)22-8-3(9(19)20)4(12)5(13)6(14)7(8)15/h3,8,10H,2H2,1H3,(H,19,20).
What are the key properties of 6-(1-ethoxy-1,2,2-trifluoroethoxy)-2,3,4,5-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid?
6-(1-ethoxy-1,2,2-trifluoroethoxy)-2,3,4,5-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 338.18 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethoxy-1,2,2-trifluoroethoxy)-2,3,4,5-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 140980247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).