6-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-2-carboxylic acid

C9H9F3N2O2S — CID 106429565

IUPAC6-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(NCCSC(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O2S/c10-9(11,12)17-5-4-13-7-3-1-2-6(14-7)8(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)
InChIKeyUPCDVYNREFWRCH-UHFFFAOYSA-N
MW266.24 g/mol
LogP2.44
Rot. Bonds5

About 6-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-2-carboxylic acid

6-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-2-carboxylic acid (PubChem CID 106429565) has the molecular formula C9H9F3N2O2S and a molecular weight of 266.24 g/mol. Its IUPAC name is 6-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-2-carboxylic acid
PubChem CID106429565
Molecular FormulaC9H9F3N2O2S
Molecular Weight266.24 g/mol
Exact Mass266.03
IUPAC Name6-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(NCCSC(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O2S/c10-9(11,12)17-5-4-13-7-3-1-2-6(14-7)8(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)
InChIKeyUPCDVYNREFWRCH-UHFFFAOYSA-N
XLogP2.44
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-2-carboxylic acid (CID 106429565) is 6-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-2-carboxylic acid is O=C(O)c1cccc(NCCSC(F)(F)F)n1.
What is the InChIKey of 6-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-2-carboxylic acid?
The InChIKey is UPCDVYNREFWRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2S/c10-9(11,12)17-5-4-13-7-3-1-2-6(14-7)8(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16).
What are the key properties of 6-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-2-carboxylic acid?
6-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-2-carboxylic acid has a molecular weight of 266.24 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 106429565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).