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

C12H4Br2F4OS — CID 107967908

IUPAC(2,5-dibromothiophen-3-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)c(F)c1)c1cc(Br)sc1Br
InChIInChI=1S/C12H4Br2F4OS/c13-9-4-6(11(14)20-9)10(19)5-1-2-7(8(15)3-5)12(16,17)18/h1-4H
InChIKeyMHKKJPIVWVNGAQ-UHFFFAOYSA-N
MW432.03 g/mol
LogP5.66
Rot. Bonds2

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

(2,5-dibromothiophen-3-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone (PubChem CID 107967908) has the molecular formula C12H4Br2F4OS and a molecular weight of 432.03 g/mol. Its IUPAC name is (2,5-dibromothiophen-3-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(2,5-dibromothiophen-3-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
PubChem CID107967908
Molecular FormulaC12H4Br2F4OS
Molecular Weight432.03 g/mol
Exact Mass429.83
IUPAC Name(2,5-dibromothiophen-3-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)c(F)c1)c1cc(Br)sc1Br
InChIInChI=1S/C12H4Br2F4OS/c13-9-4-6(11(14)20-9)10(19)5-1-2-7(8(15)3-5)12(16,17)18/h1-4H
InChIKeyMHKKJPIVWVNGAQ-UHFFFAOYSA-N
XLogP5.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.03
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

bis[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 140930579
(4-bromo-2-fluorophenyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107288344
(2,5-dibromophenyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107291262
(2,5-dibromothiophen-3-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 43344981
(4-chlorophenyl)-(2,5-dibromothiophen-3-yl)methanone
CID 43344984
(5-amino-2-bromophenyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107291120
(2,4-dichlorophenyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107291213
(2-fluoro-4-methylphenyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107291200
(3-bromo-4-chlorophenyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107288265
(2-chloro-4-fluorophenyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107288117
(2-fluoro-3-methylphenyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107288416
(2,5-dibromothiophen-3-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 107967866

Frequently Asked Questions

What is the IUPAC name of (2,5-dibromothiophen-3-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (2,5-dibromothiophen-3-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone (CID 107967908) is (2,5-dibromothiophen-3-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (2,5-dibromothiophen-3-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (2,5-dibromothiophen-3-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)c(F)c1)c1cc(Br)sc1Br.
What is the InChIKey of (2,5-dibromothiophen-3-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is MHKKJPIVWVNGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Br2F4OS/c13-9-4-6(11(14)20-9)10(19)5-1-2-7(8(15)3-5)12(16,17)18/h1-4H.
What are the key properties of (2,5-dibromothiophen-3-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone?
(2,5-dibromothiophen-3-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 432.03 g/mol, XLogP of 5.66, 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)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 107967908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).