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

C11H2BrF13O4S — CID 58764497

IUPAC1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone
SMILESO=C(c1ccc(Br)s1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C11H2BrF13O4S/c12-4-2-1-3(30-4)5(26)6(13,14)27-7(15,16)8(17,18)28-9(19,20)10(21,22)29-11(23,24)25/h1-2H
InChIKeyFTWMTABRFKFLIH-UHFFFAOYSA-N
MW557.08 g/mol
LogP6.23
Rot. Bonds9

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

1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone (PubChem CID 58764497) has the molecular formula C11H2BrF13O4S and a molecular weight of 557.08 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone
PubChem CID58764497
Molecular FormulaC11H2BrF13O4S
Molecular Weight557.08 g/mol
Exact Mass555.86
IUPAC Name1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone
SMILESO=C(c1ccc(Br)s1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F
InChIInChI=1S/C11H2BrF13O4S/c12-4-2-1-3(30-4)5(26)6(13,14)27-7(15,16)8(17,18)28-9(19,20)10(21,22)29-11(23,24)25/h1-2H
InChIKeyFTWMTABRFKFLIH-UHFFFAOYSA-N
XLogP6.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.08
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone (CID 58764497) is 1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone is O=C(c1ccc(Br)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 1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone?
The InChIKey is FTWMTABRFKFLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H2BrF13O4S/c12-4-2-1-3(30-4)5(26)6(13,14)27-7(15,16)8(17,18)28-9(19,20)10(21,22)29-11(23,24)25/h1-2H.
What are the key properties of 1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone?
1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone has a molecular weight of 557.08 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethanone is sourced from PubChem (CID 58764497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).