1-(5-bromothiophen-2-yl)-3-fluoro-3-methylbutan-2-one

C9H10BrFOS — CID 130562213

IUPAC1-(5-bromothiophen-2-yl)-3-fluoro-3-methylbutan-2-one
SMILESCC(C)(F)C(=O)Cc1ccc(Br)s1
InChIInChI=1S/C9H10BrFOS/c1-9(2,11)7(12)5-6-3-4-8(10)13-6/h3-4H,5H2,1-2H3
InChIKeyGSSAENGLENDMBO-UHFFFAOYSA-N
MW265.15 g/mol
LogP3.37
Rot. Bonds3

About 1-(5-bromothiophen-2-yl)-3-fluoro-3-methylbutan-2-one

1-(5-bromothiophen-2-yl)-3-fluoro-3-methylbutan-2-one (PubChem CID 130562213) has the molecular formula C9H10BrFOS and a molecular weight of 265.15 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-3-fluoro-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-3-fluoro-3-methylbutan-2-one
PubChem CID130562213
Molecular FormulaC9H10BrFOS
Molecular Weight265.15 g/mol
Exact Mass263.96
IUPAC Name1-(5-bromothiophen-2-yl)-3-fluoro-3-methylbutan-2-one
SMILESCC(C)(F)C(=O)Cc1ccc(Br)s1
InChIInChI=1S/C9H10BrFOS/c1-9(2,11)7(12)5-6-3-4-8(10)13-6/h3-4H,5H2,1-2H3
InChIKeyGSSAENGLENDMBO-UHFFFAOYSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-3-fluoro-3-methylbutan-2-one?
The IUPAC name of 1-(5-bromothiophen-2-yl)-3-fluoro-3-methylbutan-2-one (CID 130562213) is 1-(5-bromothiophen-2-yl)-3-fluoro-3-methylbutan-2-one.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-3-fluoro-3-methylbutan-2-one?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-3-fluoro-3-methylbutan-2-one is CC(C)(F)C(=O)Cc1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-3-fluoro-3-methylbutan-2-one?
The InChIKey is GSSAENGLENDMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFOS/c1-9(2,11)7(12)5-6-3-4-8(10)13-6/h3-4H,5H2,1-2H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-3-fluoro-3-methylbutan-2-one?
1-(5-bromothiophen-2-yl)-3-fluoro-3-methylbutan-2-one has a molecular weight of 265.15 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-3-fluoro-3-methylbutan-2-one is sourced from PubChem (CID 130562213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).