2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone

C15H5F13O4S2 — CID 21093219

IUPAC2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone
SMILESO=C(c1ccc(-c2cccs2)s1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C15H5F13O4S2/c16-10(17,9(29)8-4-3-7(34-8)6-2-1-5-33-6)30-11(18,19)12(20,21)31-13(22,23)14(24,25)32-15(26,27)28/h1-5H
InChIKeyNAEQPZVKNIQWCI-UHFFFAOYSA-N
MW560.31 g/mol
LogP7.19
Rot. Bonds10

About 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone

2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone (PubChem CID 21093219) has the molecular formula C15H5F13O4S2 and a molecular weight of 560.31 g/mol. Its IUPAC name is 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone
PubChem CID21093219
Molecular FormulaC15H5F13O4S2
Molecular Weight560.31 g/mol
Exact Mass559.94
IUPAC Name2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone
SMILESO=C(c1ccc(-c2cccs2)s1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C15H5F13O4S2/c16-10(17,9(29)8-4-3-7(34-8)6-2-1-5-33-6)30-11(18,19)12(20,21)31-13(22,23)14(24,25)32-15(26,27)28/h1-5H
InChIKeyNAEQPZVKNIQWCI-UHFFFAOYSA-N
XLogP7.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.31
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone?
The IUPAC name of 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone (CID 21093219) is 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone.
What is the SMILES notation for 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone?
The canonical SMILES for 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone is O=C(c1ccc(-c2cccs2)s1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F.
What is the InChIKey of 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone?
The InChIKey is NAEQPZVKNIQWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F13O4S2/c16-10(17,9(29)8-4-3-7(34-8)6-2-1-5-33-6)30-11(18,19)12(20,21)31-13(22,23)14(24,25)32-15(26,27)28/h1-5H.
What are the key properties of 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone?
2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone has a molecular weight of 560.31 g/mol, XLogP of 7.19, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]-1-(5-thiophen-2-ylthiophen-2-yl)ethanone is sourced from PubChem (CID 21093219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).