1-(2,5-dibromothiophen-3-yl)-3,3-difluorobutan-1-one

C8H6Br2F2OS — CID 130673440

IUPAC1-(2,5-dibromothiophen-3-yl)-3,3-difluorobutan-1-one
SMILESCC(F)(F)CC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C8H6Br2F2OS/c1-8(11,12)3-5(13)4-2-6(9)14-7(4)10/h2H,3H2,1H3
InChIKeyKZXFMXPDVUTJAS-UHFFFAOYSA-N
MW348.01 g/mol
LogP4.50
Rot. Bonds3

About 1-(2,5-dibromothiophen-3-yl)-3,3-difluorobutan-1-one

1-(2,5-dibromothiophen-3-yl)-3,3-difluorobutan-1-one (PubChem CID 130673440) has the molecular formula C8H6Br2F2OS and a molecular weight of 348.01 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-3,3-difluorobutan-1-one.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-3,3-difluorobutan-1-one
PubChem CID130673440
Molecular FormulaC8H6Br2F2OS
Molecular Weight348.01 g/mol
Exact Mass345.85
IUPAC Name1-(2,5-dibromothiophen-3-yl)-3,3-difluorobutan-1-one
SMILESCC(F)(F)CC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C8H6Br2F2OS/c1-8(11,12)3-5(13)4-2-6(9)14-7(4)10/h2H,3H2,1H3
InChIKeyKZXFMXPDVUTJAS-UHFFFAOYSA-N
XLogP4.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.01
LogP ≤ 54.50
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-difluorobutan-1-one?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-3,3-difluorobutan-1-one (CID 130673440) is 1-(2,5-dibromothiophen-3-yl)-3,3-difluorobutan-1-one.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-3,3-difluorobutan-1-one?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-3,3-difluorobutan-1-one is CC(F)(F)CC(=O)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-3,3-difluorobutan-1-one?
The InChIKey is KZXFMXPDVUTJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2F2OS/c1-8(11,12)3-5(13)4-2-6(9)14-7(4)10/h2H,3H2,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-3,3-difluorobutan-1-one?
1-(2,5-dibromothiophen-3-yl)-3,3-difluorobutan-1-one has a molecular weight of 348.01 g/mol, XLogP of 4.50, 3 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-difluorobutan-1-one is sourced from PubChem (CID 130673440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).