4-(2,5-dibromothiophen-3-yl)-4,4-difluorobutanoic acid

C8H6Br2F2O2S — CID 43167435

IUPAC4-(2,5-dibromothiophen-3-yl)-4,4-difluorobutanoic acid
SMILESO=C(O)CCC(F)(F)c1cc(Br)sc1Br
InChIInChI=1S/C8H6Br2F2O2S/c9-5-3-4(7(10)15-5)8(11,12)2-1-6(13)14/h3H,1-2H2,(H,13,14)
InChIKeyJPKAMUATUWXMBI-UHFFFAOYSA-N
MW364.01 g/mol
LogP4.23
Rot. Bonds4

About 4-(2,5-dibromothiophen-3-yl)-4,4-difluorobutanoic acid

4-(2,5-dibromothiophen-3-yl)-4,4-difluorobutanoic acid (PubChem CID 43167435) has the molecular formula C8H6Br2F2O2S and a molecular weight of 364.01 g/mol. Its IUPAC name is 4-(2,5-dibromothiophen-3-yl)-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name4-(2,5-dibromothiophen-3-yl)-4,4-difluorobutanoic acid
PubChem CID43167435
Molecular FormulaC8H6Br2F2O2S
Molecular Weight364.01 g/mol
Exact Mass361.84
IUPAC Name4-(2,5-dibromothiophen-3-yl)-4,4-difluorobutanoic acid
SMILESO=C(O)CCC(F)(F)c1cc(Br)sc1Br
InChIInChI=1S/C8H6Br2F2O2S/c9-5-3-4(7(10)15-5)8(11,12)2-1-6(13)14/h3H,1-2H2,(H,13,14)
InChIKeyJPKAMUATUWXMBI-UHFFFAOYSA-N
XLogP4.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.01
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dibromothiophen-3-yl)-4,4-difluorobutanoic acid?
The IUPAC name of 4-(2,5-dibromothiophen-3-yl)-4,4-difluorobutanoic acid (CID 43167435) is 4-(2,5-dibromothiophen-3-yl)-4,4-difluorobutanoic acid.
What is the SMILES notation for 4-(2,5-dibromothiophen-3-yl)-4,4-difluorobutanoic acid?
The canonical SMILES for 4-(2,5-dibromothiophen-3-yl)-4,4-difluorobutanoic acid is O=C(O)CCC(F)(F)c1cc(Br)sc1Br.
What is the InChIKey of 4-(2,5-dibromothiophen-3-yl)-4,4-difluorobutanoic acid?
The InChIKey is JPKAMUATUWXMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2F2O2S/c9-5-3-4(7(10)15-5)8(11,12)2-1-6(13)14/h3H,1-2H2,(H,13,14).
What are the key properties of 4-(2,5-dibromothiophen-3-yl)-4,4-difluorobutanoic acid?
4-(2,5-dibromothiophen-3-yl)-4,4-difluorobutanoic acid has a molecular weight of 364.01 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dibromothiophen-3-yl)-4,4-difluorobutanoic acid is sourced from PubChem (CID 43167435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).