1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one

C8H2Br2F6OS — CID 103309385

IUPAC1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESO=C(c1cc(Br)sc1Br)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H2Br2F6OS/c9-3-1-2(6(10)18-3)4(17)5(7(11,12)13)8(14,15)16/h1,5H
InChIKeyQWZVEPLQLMSKRT-UHFFFAOYSA-N
MW419.97 g/mol
LogP5.20
Rot. Bonds2

About 1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one

1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (PubChem CID 103309385) has the molecular formula C8H2Br2F6OS and a molecular weight of 419.97 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
PubChem CID103309385
Molecular FormulaC8H2Br2F6OS
Molecular Weight419.97 g/mol
Exact Mass417.81
IUPAC Name1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESO=C(c1cc(Br)sc1Br)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H2Br2F6OS/c9-3-1-2(6(10)18-3)4(17)5(7(11,12)13)8(14,15)16/h1,5H
InChIKeyQWZVEPLQLMSKRT-UHFFFAOYSA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.97
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (CID 103309385) is 1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is O=C(c1cc(Br)sc1Br)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The InChIKey is QWZVEPLQLMSKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Br2F6OS/c9-3-1-2(6(10)18-3)4(17)5(7(11,12)13)8(14,15)16/h1,5H.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one has a molecular weight of 419.97 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 103309385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).