1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone

C12H2BrF15O3S — CID 21093208

IUPAC1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone
SMILESO=C(c1ccc(Br)s1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H2BrF15O3S/c13-4-2-1-3(32-4)5(29)6(14,15)30-11(25,26)12(27,28)31-10(23,24)8(18,19)7(16,17)9(20,21)22/h1-2H
InChIKeyCLSRTQYMGHDCMM-UHFFFAOYSA-N
MW591.09 g/mol
LogP6.93
Rot. Bonds9

About 1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone

1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone (PubChem CID 21093208) has the molecular formula C12H2BrF15O3S and a molecular weight of 591.09 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone
PubChem CID21093208
Molecular FormulaC12H2BrF15O3S
Molecular Weight591.09 g/mol
Exact Mass589.87
IUPAC Name1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone
SMILESO=C(c1ccc(Br)s1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H2BrF15O3S/c13-4-2-1-3(32-4)5(29)6(14,15)30-11(25,26)12(27,28)31-10(23,24)8(18,19)7(16,17)9(20,21)22/h1-2H
InChIKeyCLSRTQYMGHDCMM-UHFFFAOYSA-N
XLogP6.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.09
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone (CID 21093208) is 1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone is O=C(c1ccc(Br)s1)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone?
The InChIKey is CLSRTQYMGHDCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2BrF15O3S/c13-4-2-1-3(32-4)5(29)6(14,15)30-11(25,26)12(27,28)31-10(23,24)8(18,19)7(16,17)9(20,21)22/h1-2H.
What are the key properties of 1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone?
1-(5-bromothiophen-2-yl)-2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone has a molecular weight of 591.09 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 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-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethanone is sourced from PubChem (CID 21093208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).