5-fluoro-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-3-carboxylic acid

C9H8F4N2O2S — CID 114187784

IUPAC5-fluoro-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(F)cnc1NCCSC(F)(F)F
InChIInChI=1S/C9H8F4N2O2S/c10-5-3-6(8(16)17)7(15-4-5)14-1-2-18-9(11,12)13/h3-4H,1-2H2,(H,14,15)(H,16,17)
InChIKeyURFUAWHWCYKZAT-UHFFFAOYSA-N
MW284.23 g/mol
LogP2.58
Rot. Bonds5

About 5-fluoro-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-3-carboxylic acid

5-fluoro-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-3-carboxylic acid (PubChem CID 114187784) has the molecular formula C9H8F4N2O2S and a molecular weight of 284.23 g/mol. Its IUPAC name is 5-fluoro-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-3-carboxylic acid
PubChem CID114187784
Molecular FormulaC9H8F4N2O2S
Molecular Weight284.23 g/mol
Exact Mass284.02
IUPAC Name5-fluoro-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(F)cnc1NCCSC(F)(F)F
InChIInChI=1S/C9H8F4N2O2S/c10-5-3-6(8(16)17)7(15-4-5)14-1-2-18-9(11,12)13/h3-4H,1-2H2,(H,14,15)(H,16,17)
InChIKeyURFUAWHWCYKZAT-UHFFFAOYSA-N
XLogP2.58
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 52.58
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 5-fluoro-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-3-carboxylic acid?
The IUPAC name of 5-fluoro-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-3-carboxylic acid (CID 114187784) is 5-fluoro-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-fluoro-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-3-carboxylic acid is O=C(O)c1cc(F)cnc1NCCSC(F)(F)F.
What is the InChIKey of 5-fluoro-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-3-carboxylic acid?
The InChIKey is URFUAWHWCYKZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4N2O2S/c10-5-3-6(8(16)17)7(15-4-5)14-1-2-18-9(11,12)13/h3-4H,1-2H2,(H,14,15)(H,16,17).
What are the key properties of 5-fluoro-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-3-carboxylic acid?
5-fluoro-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-3-carboxylic acid has a molecular weight of 284.23 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 114187784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).