1-(4-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one

C9H5BrF6OS — CID 103311434

IUPAC1-(4-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
SMILESO=C(Cc1cc(Br)cs1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5BrF6OS/c10-4-1-5(18-3-4)2-6(17)7(8(11,12)13)9(14,15)16/h1,3,7H,2H2
InChIKeyLTMWZGAJOKMCGH-UHFFFAOYSA-N
MW355.10 g/mol
LogP4.36
Rot. Bonds3

About 1-(4-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one

1-(4-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one (PubChem CID 103311434) has the molecular formula C9H5BrF6OS and a molecular weight of 355.10 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
PubChem CID103311434
Molecular FormulaC9H5BrF6OS
Molecular Weight355.10 g/mol
Exact Mass353.91
IUPAC Name1-(4-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
SMILESO=C(Cc1cc(Br)cs1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5BrF6OS/c10-4-1-5(18-3-4)2-6(17)7(8(11,12)13)9(14,15)16/h1,3,7H,2H2
InChIKeyLTMWZGAJOKMCGH-UHFFFAOYSA-N
XLogP4.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.10
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
The IUPAC name of 1-(4-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one (CID 103311434) is 1-(4-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one is O=C(Cc1cc(Br)cs1)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
The InChIKey is LTMWZGAJOKMCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF6OS/c10-4-1-5(18-3-4)2-6(17)7(8(11,12)13)9(14,15)16/h1,3,7H,2H2.
What are the key properties of 1-(4-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
1-(4-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one has a molecular weight of 355.10 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one is sourced from PubChem (CID 103311434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).