2-(4-bromothiophen-2-yl)-1-(2,3,4-trifluorophenyl)ethanone

C12H6BrF3OS — CID 114969447

IUPAC2-(4-bromothiophen-2-yl)-1-(2,3,4-trifluorophenyl)ethanone
SMILESO=C(Cc1cc(Br)cs1)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H6BrF3OS/c13-6-3-7(18-5-6)4-10(17)8-1-2-9(14)12(16)11(8)15/h1-3,5H,4H2
InChIKeyIHZJEULAUOMGBH-UHFFFAOYSA-N
MW335.14 g/mol
LogP4.35
Rot. Bonds3

About 2-(4-bromothiophen-2-yl)-1-(2,3,4-trifluorophenyl)ethanone

2-(4-bromothiophen-2-yl)-1-(2,3,4-trifluorophenyl)ethanone (PubChem CID 114969447) has the molecular formula C12H6BrF3OS and a molecular weight of 335.14 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-1-(2,3,4-trifluorophenyl)ethanone.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-1-(2,3,4-trifluorophenyl)ethanone
PubChem CID114969447
Molecular FormulaC12H6BrF3OS
Molecular Weight335.14 g/mol
Exact Mass333.93
IUPAC Name2-(4-bromothiophen-2-yl)-1-(2,3,4-trifluorophenyl)ethanone
SMILESO=C(Cc1cc(Br)cs1)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H6BrF3OS/c13-6-3-7(18-5-6)4-10(17)8-1-2-9(14)12(16)11(8)15/h1-3,5H,4H2
InChIKeyIHZJEULAUOMGBH-UHFFFAOYSA-N
XLogP4.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromothiophen-2-yl)-1-(2,3-difluorophenyl)ethanone
CID 114969425
2-(4-bromothiophen-2-yl)-1-(5-chloro-2-fluorophenyl)ethanone
CID 114885220
2-(4-bromothiophen-2-yl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanone
CID 63409337
1-(2-bromophenyl)-2-(4-bromothiophen-2-yl)ethanone
CID 62621383
2-(4-bromothiophen-2-yl)-1-(3,5-difluorophenyl)ethanone
CID 55096078
2-(2-bromophenyl)-1-(2,3,4-trifluorophenyl)ethanone
CID 62963763
2-(4-bromothiophen-2-yl)-1-(2,5-dimethylphenyl)ethanone
CID 114969436
2-(4-bromothiophen-2-yl)-1-(2-chloro-6-fluorophenyl)ethanone
CID 114969456
2-(3,5-difluorophenyl)-1-(2,3,4-trifluorophenyl)ethanone
CID 62964616
2-(1-benzothiophen-3-yl)-1-(2,3,4-trifluorophenyl)ethanone
CID 114965639
2-(2-fluorophenyl)-1-(2,3,4-trifluorophenyl)ethanone
CID 55157525
2-(4-chlorophenyl)-1-(2,3,4-trifluorophenyl)ethanone
CID 62964096

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-1-(2,3,4-trifluorophenyl)ethanone?
The IUPAC name of 2-(4-bromothiophen-2-yl)-1-(2,3,4-trifluorophenyl)ethanone (CID 114969447) is 2-(4-bromothiophen-2-yl)-1-(2,3,4-trifluorophenyl)ethanone.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-1-(2,3,4-trifluorophenyl)ethanone?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-1-(2,3,4-trifluorophenyl)ethanone is O=C(Cc1cc(Br)cs1)c1ccc(F)c(F)c1F.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-1-(2,3,4-trifluorophenyl)ethanone?
The InChIKey is IHZJEULAUOMGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF3OS/c13-6-3-7(18-5-6)4-10(17)8-1-2-9(14)12(16)11(8)15/h1-3,5H,4H2.
What are the key properties of 2-(4-bromothiophen-2-yl)-1-(2,3,4-trifluorophenyl)ethanone?
2-(4-bromothiophen-2-yl)-1-(2,3,4-trifluorophenyl)ethanone has a molecular weight of 335.14 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-1-(2,3,4-trifluorophenyl)ethanone is sourced from PubChem (CID 114969447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).