1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoropropan-1-one

C7H3Br2F3OS — CID 43167390

IUPAC1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)c1cc(Br)sc1Br
InChIInChI=1S/C7H3Br2F3OS/c8-5-1-3(6(9)14-5)4(13)2-7(10,11)12/h1H,2H2
InChIKeyDMYPYNJQQDDXNF-UHFFFAOYSA-N
MW351.97 g/mol
LogP4.41
Rot. Bonds2

About 1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoropropan-1-one

1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoropropan-1-one (PubChem CID 43167390) has the molecular formula C7H3Br2F3OS and a molecular weight of 351.97 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoropropan-1-one
PubChem CID43167390
Molecular FormulaC7H3Br2F3OS
Molecular Weight351.97 g/mol
Exact Mass349.82
IUPAC Name1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)c1cc(Br)sc1Br
InChIInChI=1S/C7H3Br2F3OS/c8-5-1-3(6(9)14-5)4(13)2-7(10,11)12/h1H,2H2
InChIKeyDMYPYNJQQDDXNF-UHFFFAOYSA-N
XLogP4.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.97
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoropropan-1-one (CID 43167390) is 1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoropropan-1-one?
The InChIKey is DMYPYNJQQDDXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Br2F3OS/c8-5-1-3(6(9)14-5)4(13)2-7(10,11)12/h1H,2H2.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoropropan-1-one?
1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoropropan-1-one has a molecular weight of 351.97 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 43167390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).