(2,5-dibromothiophen-3-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone

C13H7Br2F3OS — CID 107967866

IUPAC(2,5-dibromothiophen-3-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(C(F)(F)F)ccc1C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C13H7Br2F3OS/c1-6-4-7(13(16,17)18)2-3-8(6)11(19)9-5-10(14)20-12(9)15/h2-5H,1H3
InChIKeyMUAWCCFQQGPHCM-UHFFFAOYSA-N
MW428.07 g/mol
LogP5.83
Rot. Bonds2

About (2,5-dibromothiophen-3-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone

(2,5-dibromothiophen-3-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone (PubChem CID 107967866) has the molecular formula C13H7Br2F3OS and a molecular weight of 428.07 g/mol. Its IUPAC name is (2,5-dibromothiophen-3-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(2,5-dibromothiophen-3-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
PubChem CID107967866
Molecular FormulaC13H7Br2F3OS
Molecular Weight428.07 g/mol
Exact Mass425.85
IUPAC Name(2,5-dibromothiophen-3-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(C(F)(F)F)ccc1C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C13H7Br2F3OS/c1-6-4-7(13(16,17)18)2-3-8(6)11(19)9-5-10(14)20-12(9)15/h2-5H,1H3
InChIKeyMUAWCCFQQGPHCM-UHFFFAOYSA-N
XLogP5.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.07
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-methylthiophen-3-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102752670
(4-bromo-2,5-dimethylphenyl)-(2,5-dibromothiophen-3-yl)methanone
CID 107960045
(2,5-dibromothiophen-3-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 43344981
(2,5-dibromothiophen-3-yl)-(2-fluoro-3-methylphenyl)methanone
CID 81481188
(5-bromo-2-methylthiophen-3-yl)-(2,5-dibromothiophen-3-yl)methanone
CID 107960074
(2,5-dibromothiophen-3-yl)-(4-methylnaphthalen-1-yl)methanone
CID 107960063
(2,5-dibromothiophen-3-yl)-(2,5-difluoro-4-methylphenyl)methanone
CID 114021061
(3,4-dimethylphenyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102757027
(2,5-difluorophenyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102752464
(2-chloro-3-fluorophenyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102757184
(4-amino-3-bromophenyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102756821
(2,5-dibromothiophen-3-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107967908

Frequently Asked Questions

What is the IUPAC name of (2,5-dibromothiophen-3-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (2,5-dibromothiophen-3-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone (CID 107967866) is (2,5-dibromothiophen-3-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (2,5-dibromothiophen-3-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (2,5-dibromothiophen-3-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone is Cc1cc(C(F)(F)F)ccc1C(=O)c1cc(Br)sc1Br.
What is the InChIKey of (2,5-dibromothiophen-3-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is MUAWCCFQQGPHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2F3OS/c1-6-4-7(13(16,17)18)2-3-8(6)11(19)9-5-10(14)20-12(9)15/h2-5H,1H3.
What are the key properties of (2,5-dibromothiophen-3-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone?
(2,5-dibromothiophen-3-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 428.07 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dibromothiophen-3-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 107967866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).