3-(4-aminophenyl)sulfanyl-5-(trifluoromethyl)pyridine-2-carbonitrile

C13H8F3N3S — CID 1473758

IUPAC3-(4-aminophenyl)sulfanyl-5-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(C(F)(F)F)cc1Sc1ccc(N)cc1
InChIInChI=1S/C13H8F3N3S/c14-13(15,16)8-5-12(11(6-17)19-7-8)20-10-3-1-9(18)2-4-10/h1-5,7H,18H2
InChIKeyUWKUWUCYEQMWDX-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.71
Rot. Bonds2

About 3-(4-aminophenyl)sulfanyl-5-(trifluoromethyl)pyridine-2-carbonitrile

3-(4-aminophenyl)sulfanyl-5-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 1473758) has the molecular formula C13H8F3N3S and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-(4-aminophenyl)sulfanyl-5-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(4-aminophenyl)sulfanyl-5-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID1473758
Molecular FormulaC13H8F3N3S
Molecular Weight295.29 g/mol
Exact Mass295.04
IUPAC Name3-(4-aminophenyl)sulfanyl-5-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(C(F)(F)F)cc1Sc1ccc(N)cc1
InChIInChI=1S/C13H8F3N3S/c14-13(15,16)8-5-12(11(6-17)19-7-8)20-10-3-1-9(18)2-4-10/h1-5,7H,18H2
InChIKeyUWKUWUCYEQMWDX-UHFFFAOYSA-N
XLogP3.71
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)sulfanyl-5-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 3-(4-aminophenyl)sulfanyl-5-(trifluoromethyl)pyridine-2-carbonitrile (CID 1473758) is 3-(4-aminophenyl)sulfanyl-5-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-(4-aminophenyl)sulfanyl-5-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 3-(4-aminophenyl)sulfanyl-5-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1ncc(C(F)(F)F)cc1Sc1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)sulfanyl-5-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is UWKUWUCYEQMWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3S/c14-13(15,16)8-5-12(11(6-17)19-7-8)20-10-3-1-9(18)2-4-10/h1-5,7H,18H2.
What are the key properties of 3-(4-aminophenyl)sulfanyl-5-(trifluoromethyl)pyridine-2-carbonitrile?
3-(4-aminophenyl)sulfanyl-5-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 295.29 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)sulfanyl-5-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 1473758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).