1-(4-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one

C8H6BrF3OS — CID 79954067

IUPAC1-(4-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1cscc1Br
InChIInChI=1S/C8H6BrF3OS/c9-6-4-14-3-5(6)7(13)1-2-8(10,11)12/h3-4H,1-2H2
InChIKeyCQODJQZKUXQVCI-UHFFFAOYSA-N
MW287.10 g/mol
LogP4.04
Rot. Bonds3

About 1-(4-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one

1-(4-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 79954067) has the molecular formula C8H6BrF3OS and a molecular weight of 287.10 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one
PubChem CID79954067
Molecular FormulaC8H6BrF3OS
Molecular Weight287.10 g/mol
Exact Mass285.93
IUPAC Name1-(4-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1cscc1Br
InChIInChI=1S/C8H6BrF3OS/c9-6-4-14-3-5(6)7(13)1-2-8(10,11)12/h3-4H,1-2H2
InChIKeyCQODJQZKUXQVCI-UHFFFAOYSA-N
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(4-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one (CID 79954067) is 1-(4-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is CQODJQZKUXQVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3OS/c9-6-4-14-3-5(6)7(13)1-2-8(10,11)12/h3-4H,1-2H2.
What are the key properties of 1-(4-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one?
1-(4-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 287.10 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 79954067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).