5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile

C8H2F3N3S — CID 25019980

IUPAC5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N=C=S)cc1C(F)(F)F
InChIInChI=1S/C8H2F3N3S/c9-8(10,11)6-1-5(14-4-15)3-13-7(6)2-12/h1,3H
InChIKeyNQNLQGJLAVDALO-UHFFFAOYSA-N
MW229.19 g/mol
LogP2.71
Rot. Bonds1

About 5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile

5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 25019980) has the molecular formula C8H2F3N3S and a molecular weight of 229.19 g/mol. Its IUPAC name is 5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID25019980
Molecular FormulaC8H2F3N3S
Molecular Weight229.19 g/mol
Exact Mass228.99
IUPAC Name5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N=C=S)cc1C(F)(F)F
InChIInChI=1S/C8H2F3N3S/c9-8(10,11)6-1-5(14-4-15)3-13-7(6)2-12/h1,3H
InChIKeyNQNLQGJLAVDALO-UHFFFAOYSA-N
XLogP2.71
TPSA49.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 25019980) is 5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1ncc(N=C=S)cc1C(F)(F)F.
What is the InChIKey of 5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is NQNLQGJLAVDALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F3N3S/c9-8(10,11)6-1-5(14-4-15)3-13-7(6)2-12/h1,3H.
What are the key properties of 5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 229.19 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 25019980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).