1-(4-bromothiophen-3-yl)-2,2,2-trifluoroethanone

C6H2BrF3OS — CID 79595067

IUPAC1-(4-bromothiophen-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1cscc1Br)C(F)(F)F
InChIInChI=1S/C6H2BrF3OS/c7-4-2-12-1-3(4)5(11)6(8,9)10/h1-2H
InChIKeyWMMIWWAQPMOTBW-UHFFFAOYSA-N
MW259.05 g/mol
LogP3.26
Rot. Bonds1

About 1-(4-bromothiophen-3-yl)-2,2,2-trifluoroethanone

1-(4-bromothiophen-3-yl)-2,2,2-trifluoroethanone (PubChem CID 79595067) has the molecular formula C6H2BrF3OS and a molecular weight of 259.05 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-2,2,2-trifluoroethanone
PubChem CID79595067
Molecular FormulaC6H2BrF3OS
Molecular Weight259.05 g/mol
Exact Mass257.90
IUPAC Name1-(4-bromothiophen-3-yl)-2,2,2-trifluoroethanone
SMILESO=C(c1cscc1Br)C(F)(F)F
InChIInChI=1S/C6H2BrF3OS/c7-4-2-12-1-3(4)5(11)6(8,9)10/h1-2H
InChIKeyWMMIWWAQPMOTBW-UHFFFAOYSA-N
XLogP3.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.05
LogP ≤ 53.26
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)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4-bromothiophen-3-yl)-2,2,2-trifluoroethanone (CID 79595067) is 1-(4-bromothiophen-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-2,2,2-trifluoroethanone is O=C(c1cscc1Br)C(F)(F)F.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is WMMIWWAQPMOTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrF3OS/c7-4-2-12-1-3(4)5(11)6(8,9)10/h1-2H.
What are the key properties of 1-(4-bromothiophen-3-yl)-2,2,2-trifluoroethanone?
1-(4-bromothiophen-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 259.05 g/mol, XLogP of 3.26, 1 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)-2,2,2-trifluoroethanone is sourced from PubChem (CID 79595067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).