1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone

C13H7Br2F3OS — CID 80532396

IUPAC1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H7Br2F3OS/c14-9-6-11(20-12(9)15)10(19)5-7-1-3-8(4-2-7)13(16,17)18/h1-4,6H,5H2
InChIKeyLZKFBOILKKLBBF-UHFFFAOYSA-N
MW428.07 g/mol
LogP5.72
Rot. Bonds3

About 1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone

1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 80532396) has the molecular formula C13H7Br2F3OS and a molecular weight of 428.07 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID80532396
Molecular FormulaC13H7Br2F3OS
Molecular Weight428.07 g/mol
Exact Mass425.85
IUPAC Name1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H7Br2F3OS/c14-9-6-11(20-12(9)15)10(19)5-7-1-3-8(4-2-7)13(16,17)18/h1-4,6H,5H2
InChIKeyLZKFBOILKKLBBF-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

1-(4,5-dibromothiophen-2-yl)-2-(4-fluorophenyl)ethanone
CID 80532635
1-(4,5-dibromothiophen-2-yl)-2-(4-ethylphenyl)ethanone
CID 114963430
1-thieno[3,2-b]thiophen-5-yl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 80738432
1-(4,5-dibromothiophen-2-yl)-2-pyridin-3-ylethanone
CID 115799108
(4,5-dibromothiophen-2-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 80532481
1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluorophenyl)ethanone
CID 79989856
1-(4,5-dibromothiophen-2-yl)-2-(2,4-difluorophenyl)ethanone
CID 80532645
1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanol
CID 80535664
(4,5-dibromothiophen-2-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 80532521
1-(4,5-dibromothiophen-2-yl)-2-(2,6-dichlorophenyl)ethanone
CID 114966279
1-(5-bromo-2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 65306863
1-(4-bromo-5-methylthiophen-2-yl)-2-(4-chlorophenyl)ethanone
CID 102826685

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone (CID 80532396) is 1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(C(F)(F)F)cc1)c1cc(Br)c(Br)s1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is LZKFBOILKKLBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2F3OS/c14-9-6-11(20-12(9)15)10(19)5-7-1-3-8(4-2-7)13(16,17)18/h1-4,6H,5H2.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone?
1-(4,5-dibromothiophen-2-yl)-2-[4-(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 1-(4,5-dibromothiophen-2-yl)-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 80532396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).