chempirical

5-Isothiocyanato-3-(trifluoromethyl)picolinonitrile

C8H2F3N3SCAS 951753-87-0229.18 g/mol

Open in Covalent MOL file
NFFFNNS
Alkyl halideIsothiocyanateNitrile

Properties

Molecular formula
C8H2F3N3S
Molar mass
229.18 g/mol
Exact mass
228.9922 Da
logP
2.71Crippen estimate
Polar surface area
49.0 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
951753-87-0
SMILES
C1=C(C=NC(=C1C(F)(F)F)C#N)N=C=S
InChIKey
NQNLQGJLAVDALO-UHFFFAOYSA-N
InChI
InChI=1S/C8H2F3N3S/c9-8(10,11)6-1-5(14-4-15)3-13-7(6)2-12/h1,3H

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Names and synonyms

1 names
  • 5-Isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile

Work with 5-Isothiocyanato-3-(trifluoromethyl)picolinonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Isothiocyanato-2-(trifluoromethyl)benzonitrile143782-23-458 % similar 5-Bromo-3-(trifluoromethyl)-2-pyridinecarbonitrile1214377-57-755 % similar 5-Amino-3-(trifluoromethyl)picolinonitrile573762-62-655 % similar 1-Chloro-4-isothiocyanato-2-(trifluoromethyl)benzene23163-86-247 % similar 3,5-Bis(trifluoromethyl)phenyl isothiocyanate23165-29-944 % similar 2-(Trifluoromethyl)phenyl isothiocyanate1743-86-842 % similar 4-(Trifluoromethyl)phenyl isothiocyanate1645-65-440 % similar 3-(Trifluoromethyl)phenyl isothiocyanate1840-19-340 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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