2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carbonitrile

C9H8F3N3S — CID 106428707

IUPAC2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCCSC(F)(F)F)c1
InChIInChI=1S/C9H8F3N3S/c10-9(11,12)16-4-3-15-8-5-7(6-13)1-2-14-8/h1-2,5H,3-4H2,(H,14,15)
InChIKeyJQKMFJFBYKXYDK-UHFFFAOYSA-N
MW247.24 g/mol
LogP2.62
Rot. Bonds4

About 2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carbonitrile

2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carbonitrile (PubChem CID 106428707) has the molecular formula C9H8F3N3S and a molecular weight of 247.24 g/mol. Its IUPAC name is 2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carbonitrile
PubChem CID106428707
Molecular FormulaC9H8F3N3S
Molecular Weight247.24 g/mol
Exact Mass247.04
IUPAC Name2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCCSC(F)(F)F)c1
InChIInChI=1S/C9H8F3N3S/c10-9(11,12)16-4-3-15-8-5-7(6-13)1-2-14-8/h1-2,5H,3-4H2,(H,14,15)
InChIKeyJQKMFJFBYKXYDK-UHFFFAOYSA-N
XLogP2.62
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 52.62
H-Bond Donors ≤ 51
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 2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carbonitrile?
The IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carbonitrile (CID 106428707) is 2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carbonitrile?
The canonical SMILES for 2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carbonitrile is N#Cc1ccnc(NCCSC(F)(F)F)c1.
What is the InChIKey of 2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carbonitrile?
The InChIKey is JQKMFJFBYKXYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3S/c10-9(11,12)16-4-3-15-8-5-7(6-13)1-2-14-8/h1-2,5H,3-4H2,(H,14,15).
What are the key properties of 2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carbonitrile?
2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carbonitrile has a molecular weight of 247.24 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-4-carbonitrile is sourced from PubChem (CID 106428707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).