2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone

C13H7Br2F3OS — CID 114969486

IUPAC2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cc(Br)cs1)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H7Br2F3OS/c14-8-4-9(20-6-8)5-12(19)7-1-2-11(15)10(3-7)13(16,17)18/h1-4,6H,5H2
InChIKeyBDORYWZFZHBOTC-UHFFFAOYSA-N
MW428.07 g/mol
LogP5.72
Rot. Bonds3

About 2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone

2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 114969486) has the molecular formula C13H7Br2F3OS and a molecular weight of 428.07 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone
PubChem CID114969486
Molecular FormulaC13H7Br2F3OS
Molecular Weight428.07 g/mol
Exact Mass425.85
IUPAC Name2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cc(Br)cs1)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H7Br2F3OS/c14-8-4-9(20-6-8)5-12(19)7-1-2-11(15)10(3-7)13(16,17)18/h1-4,6H,5H2
InChIKeyBDORYWZFZHBOTC-UHFFFAOYSA-N
XLogP5.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.07
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromothiophen-2-yl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethanone
CID 63409337
2-(4-bromothiophen-2-yl)-1-(4-iodophenyl)ethanone
CID 114969477
2-(4-bromothiophen-2-yl)-1-(3,5-difluorophenyl)ethanone
CID 55096078
2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 114967329
1-(2-bromophenyl)-2-(4-bromothiophen-2-yl)ethanone
CID 62621383
1-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-yn-1-one
CID 114972846
1-(3-bromofuran-2-yl)-2-(4-bromothiophen-2-yl)ethanone
CID 164655288
1-[4-bromo-3-(trifluoromethyl)phenyl]-2,2-difluoroethanone
CID 130137126
4-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)benzamide
CID 81448578
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779213
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone
CID 114965431
2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylethanamine
CID 115847988

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone (CID 114969486) is 2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone is O=C(Cc1cc(Br)cs1)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is BDORYWZFZHBOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2F3OS/c14-8-4-9(20-6-8)5-12(19)7-1-2-11(15)10(3-7)13(16,17)18/h1-4,6H,5H2.
What are the key properties of 2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone?
2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 428.07 g/mol, XLogP of 5.72, 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-[4-bromo-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 114969486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).