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

C8H3BrF6OS — CID 103311518

IUPAC1-(4-bromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESO=C(c1cscc1Br)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H3BrF6OS/c9-4-2-17-1-3(4)5(16)6(7(10,11)12)8(13,14)15/h1-2,6H
InChIKeyMYTKEKLQGWTBDS-UHFFFAOYSA-N
MW341.07 g/mol
LogP4.43
Rot. Bonds2

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

1-(4-bromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (PubChem CID 103311518) has the molecular formula C8H3BrF6OS and a molecular weight of 341.07 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
PubChem CID103311518
Molecular FormulaC8H3BrF6OS
Molecular Weight341.07 g/mol
Exact Mass339.90
IUPAC Name1-(4-bromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESO=C(c1cscc1Br)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H3BrF6OS/c9-4-2-17-1-3(4)5(16)6(7(10,11)12)8(13,14)15/h1-2,6H
InChIKeyMYTKEKLQGWTBDS-UHFFFAOYSA-N
XLogP4.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.07
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 1-(4-bromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (CID 103311518) is 1-(4-bromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is O=C(c1cscc1Br)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The InChIKey is MYTKEKLQGWTBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF6OS/c9-4-2-17-1-3(4)5(16)6(7(10,11)12)8(13,14)15/h1-2,6H.
What are the key properties of 1-(4-bromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
1-(4-bromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one has a molecular weight of 341.07 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 103311518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).