3-[2-(2,2,2-trifluoroethoxy)ethoxy]thiophene-2-carboxylic acid

C9H9F3O4S — CID 63336275

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethoxy]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1OCCOCC(F)(F)F
InChIInChI=1S/C9H9F3O4S/c10-9(11,12)5-15-2-3-16-6-1-4-17-7(6)8(13)14/h1,4H,2-3,5H2,(H,13,14)
InChIKeyYHSUURMUDHVMKX-UHFFFAOYSA-N
MW270.23 g/mol
LogP2.40
Rot. Bonds6

About 3-[2-(2,2,2-trifluoroethoxy)ethoxy]thiophene-2-carboxylic acid

3-[2-(2,2,2-trifluoroethoxy)ethoxy]thiophene-2-carboxylic acid (PubChem CID 63336275) has the molecular formula C9H9F3O4S and a molecular weight of 270.23 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethoxy]thiophene-2-carboxylic acid
PubChem CID63336275
Molecular FormulaC9H9F3O4S
Molecular Weight270.23 g/mol
Exact Mass270.02
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethoxy]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1OCCOCC(F)(F)F
InChIInChI=1S/C9H9F3O4S/c10-9(11,12)5-15-2-3-16-6-1-4-17-7(6)8(13)14/h1,4H,2-3,5H2,(H,13,14)
InChIKeyYHSUURMUDHVMKX-UHFFFAOYSA-N
XLogP2.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethoxy]thiophene-2-carboxylic acid?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethoxy]thiophene-2-carboxylic acid (CID 63336275) is 3-[2-(2,2,2-trifluoroethoxy)ethoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethoxy]thiophene-2-carboxylic acid is O=C(O)c1sccc1OCCOCC(F)(F)F.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethoxy]thiophene-2-carboxylic acid?
The InChIKey is YHSUURMUDHVMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O4S/c10-9(11,12)5-15-2-3-16-6-1-4-17-7(6)8(13)14/h1,4H,2-3,5H2,(H,13,14).
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethoxy]thiophene-2-carboxylic acid?
3-[2-(2,2,2-trifluoroethoxy)ethoxy]thiophene-2-carboxylic acid has a molecular weight of 270.23 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 63336275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).