4-[5-bromo-2-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid

C12H6BrF3O3S — CID 107289860

IUPAC4-[5-bromo-2-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Oc2cc(Br)ccc2C(F)(F)F)cs1
InChIInChI=1S/C12H6BrF3O3S/c13-6-1-2-8(12(14,15)16)9(3-6)19-7-4-10(11(17)18)20-5-7/h1-5H,(H,17,18)
InChIKeyJGFAWVRMBJGUOA-UHFFFAOYSA-N
MW367.14 g/mol
LogP5.02
Rot. Bonds3

About 4-[5-bromo-2-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid

4-[5-bromo-2-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid (PubChem CID 107289860) has the molecular formula C12H6BrF3O3S and a molecular weight of 367.14 g/mol. Its IUPAC name is 4-[5-bromo-2-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[5-bromo-2-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid
PubChem CID107289860
Molecular FormulaC12H6BrF3O3S
Molecular Weight367.14 g/mol
Exact Mass365.92
IUPAC Name4-[5-bromo-2-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Oc2cc(Br)ccc2C(F)(F)F)cs1
InChIInChI=1S/C12H6BrF3O3S/c13-6-1-2-8(12(14,15)16)9(3-6)19-7-4-10(11(17)18)20-5-7/h1-5H,(H,17,18)
InChIKeyJGFAWVRMBJGUOA-UHFFFAOYSA-N
XLogP5.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.14
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid?
The IUPAC name of 4-[5-bromo-2-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid (CID 107289860) is 4-[5-bromo-2-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[5-bromo-2-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[5-bromo-2-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid is O=C(O)c1cc(Oc2cc(Br)ccc2C(F)(F)F)cs1.
What is the InChIKey of 4-[5-bromo-2-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid?
The InChIKey is JGFAWVRMBJGUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF3O3S/c13-6-1-2-8(12(14,15)16)9(3-6)19-7-4-10(11(17)18)20-5-7/h1-5H,(H,17,18).
What are the key properties of 4-[5-bromo-2-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid?
4-[5-bromo-2-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid has a molecular weight of 367.14 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(trifluoromethyl)phenoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 107289860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).