5-bromo-4-formyl-2-(trifluoromethylsulfanyl)pyridine-3-carboxylic acid

C8H3BrF3NO3S — CID 171619775

IUPAC5-bromo-4-formyl-2-(trifluoromethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=Cc1c(Br)cnc(SC(F)(F)F)c1C(=O)O
InChIInChI=1S/C8H3BrF3NO3S/c9-4-1-13-6(17-8(10,11)12)5(7(15)16)3(4)2-14/h1-2H,(H,15,16)
InChIKeyIUAJASFLACBSEC-UHFFFAOYSA-N
MW330.08 g/mol
LogP2.97
Rot. Bonds3

About 5-bromo-4-formyl-2-(trifluoromethylsulfanyl)pyridine-3-carboxylic acid

5-bromo-4-formyl-2-(trifluoromethylsulfanyl)pyridine-3-carboxylic acid (PubChem CID 171619775) has the molecular formula C8H3BrF3NO3S and a molecular weight of 330.08 g/mol. Its IUPAC name is 5-bromo-4-formyl-2-(trifluoromethylsulfanyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-formyl-2-(trifluoromethylsulfanyl)pyridine-3-carboxylic acid
PubChem CID171619775
Molecular FormulaC8H3BrF3NO3S
Molecular Weight330.08 g/mol
Exact Mass328.90
IUPAC Name5-bromo-4-formyl-2-(trifluoromethylsulfanyl)pyridine-3-carboxylic acid
SMILESO=Cc1c(Br)cnc(SC(F)(F)F)c1C(=O)O
InChIInChI=1S/C8H3BrF3NO3S/c9-4-1-13-6(17-8(10,11)12)5(7(15)16)3(4)2-14/h1-2H,(H,15,16)
InChIKeyIUAJASFLACBSEC-UHFFFAOYSA-N
XLogP2.97
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.08
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-formyl-2-(trifluoromethylsulfanyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-4-formyl-2-(trifluoromethylsulfanyl)pyridine-3-carboxylic acid (CID 171619775) is 5-bromo-4-formyl-2-(trifluoromethylsulfanyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-4-formyl-2-(trifluoromethylsulfanyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-4-formyl-2-(trifluoromethylsulfanyl)pyridine-3-carboxylic acid is O=Cc1c(Br)cnc(SC(F)(F)F)c1C(=O)O.
What is the InChIKey of 5-bromo-4-formyl-2-(trifluoromethylsulfanyl)pyridine-3-carboxylic acid?
The InChIKey is IUAJASFLACBSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF3NO3S/c9-4-1-13-6(17-8(10,11)12)5(7(15)16)3(4)2-14/h1-2H,(H,15,16).
What are the key properties of 5-bromo-4-formyl-2-(trifluoromethylsulfanyl)pyridine-3-carboxylic acid?
5-bromo-4-formyl-2-(trifluoromethylsulfanyl)pyridine-3-carboxylic acid has a molecular weight of 330.08 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-formyl-2-(trifluoromethylsulfanyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 171619775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).