1-(2,5-dibromothiophen-3-yl)-3,3-difluoro-2-methylbutan-1-one

C9H8Br2F2OS — CID 131172372

IUPAC1-(2,5-dibromothiophen-3-yl)-3,3-difluoro-2-methylbutan-1-one
SMILESCC(C(=O)c1cc(Br)sc1Br)C(C)(F)F
InChIInChI=1S/C9H8Br2F2OS/c1-4(9(2,12)13)7(14)5-3-6(10)15-8(5)11/h3-4H,1-2H3
InChIKeyAPLHODQOTGAERQ-UHFFFAOYSA-N
MW362.03 g/mol
LogP4.75
Rot. Bonds3

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

1-(2,5-dibromothiophen-3-yl)-3,3-difluoro-2-methylbutan-1-one (PubChem CID 131172372) has the molecular formula C9H8Br2F2OS and a molecular weight of 362.03 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-3,3-difluoro-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-3,3-difluoro-2-methylbutan-1-one
PubChem CID131172372
Molecular FormulaC9H8Br2F2OS
Molecular Weight362.03 g/mol
Exact Mass359.86
IUPAC Name1-(2,5-dibromothiophen-3-yl)-3,3-difluoro-2-methylbutan-1-one
SMILESCC(C(=O)c1cc(Br)sc1Br)C(C)(F)F
InChIInChI=1S/C9H8Br2F2OS/c1-4(9(2,12)13)7(14)5-3-6(10)15-8(5)11/h3-4H,1-2H3
InChIKeyAPLHODQOTGAERQ-UHFFFAOYSA-N
XLogP4.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.03
LogP ≤ 54.75
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-difluoro-2-methylbutan-1-one?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-3,3-difluoro-2-methylbutan-1-one (CID 131172372) is 1-(2,5-dibromothiophen-3-yl)-3,3-difluoro-2-methylbutan-1-one.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-3,3-difluoro-2-methylbutan-1-one?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-3,3-difluoro-2-methylbutan-1-one is CC(C(=O)c1cc(Br)sc1Br)C(C)(F)F.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-3,3-difluoro-2-methylbutan-1-one?
The InChIKey is APLHODQOTGAERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2F2OS/c1-4(9(2,12)13)7(14)5-3-6(10)15-8(5)11/h3-4H,1-2H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-3,3-difluoro-2-methylbutan-1-one?
1-(2,5-dibromothiophen-3-yl)-3,3-difluoro-2-methylbutan-1-one has a molecular weight of 362.03 g/mol, XLogP of 4.75, 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-difluoro-2-methylbutan-1-one is sourced from PubChem (CID 131172372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).