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

C13H10F3N3S — CID 102809256

IUPAC2-[2-(trifluoromethylsulfanyl)ethylamino]quinoline-4-carbonitrile
SMILESN#Cc1cc(NCCSC(F)(F)F)nc2ccccc12
InChIInChI=1S/C13H10F3N3S/c14-13(15,16)20-6-5-18-12-7-9(8-17)10-3-1-2-4-11(10)19-12/h1-4,7H,5-6H2,(H,18,19)
InChIKeySKOWNYWFWUCPRI-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.77
Rot. Bonds4

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

2-[2-(trifluoromethylsulfanyl)ethylamino]quinoline-4-carbonitrile (PubChem CID 102809256) has the molecular formula C13H10F3N3S and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[2-(trifluoromethylsulfanyl)ethylamino]quinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(trifluoromethylsulfanyl)ethylamino]quinoline-4-carbonitrile
PubChem CID102809256
Molecular FormulaC13H10F3N3S
Molecular Weight297.31 g/mol
Exact Mass297.05
IUPAC Name2-[2-(trifluoromethylsulfanyl)ethylamino]quinoline-4-carbonitrile
SMILESN#Cc1cc(NCCSC(F)(F)F)nc2ccccc12
InChIInChI=1S/C13H10F3N3S/c14-13(15,16)20-6-5-18-12-7-9(8-17)10-3-1-2-4-11(10)19-12/h1-4,7H,5-6H2,(H,18,19)
InChIKeySKOWNYWFWUCPRI-UHFFFAOYSA-N
XLogP3.77
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.77
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]quinoline-4-carbonitrile?
The IUPAC name of 2-[2-(trifluoromethylsulfanyl)ethylamino]quinoline-4-carbonitrile (CID 102809256) is 2-[2-(trifluoromethylsulfanyl)ethylamino]quinoline-4-carbonitrile.
What is the SMILES notation for 2-[2-(trifluoromethylsulfanyl)ethylamino]quinoline-4-carbonitrile?
The canonical SMILES for 2-[2-(trifluoromethylsulfanyl)ethylamino]quinoline-4-carbonitrile is N#Cc1cc(NCCSC(F)(F)F)nc2ccccc12.
What is the InChIKey of 2-[2-(trifluoromethylsulfanyl)ethylamino]quinoline-4-carbonitrile?
The InChIKey is SKOWNYWFWUCPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3S/c14-13(15,16)20-6-5-18-12-7-9(8-17)10-3-1-2-4-11(10)19-12/h1-4,7H,5-6H2,(H,18,19).
What are the key properties of 2-[2-(trifluoromethylsulfanyl)ethylamino]quinoline-4-carbonitrile?
2-[2-(trifluoromethylsulfanyl)ethylamino]quinoline-4-carbonitrile has a molecular weight of 297.31 g/mol, XLogP of 3.77, 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]quinoline-4-carbonitrile is sourced from PubChem (CID 102809256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).