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2,4,5-Trifluoro-6-phenylthioisophthalonitrile

HCID 13656192
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
N#Cc1c(F)c(F)c(Sc2ccccc2)c(C#N)c1F
InChIKey
OGINWKXTIKWMPL-UHFFFAOYSA-N
Molecular formula
C14H5F3N2S
Average molar mass
290.26 g/mol

Names & identifiers

Preferred name
2,4,5-Trifluoro-6-phenylthioisophthalonitrile
IUPAC
2,4,5-trifluoro-6-phenylsulfanylbenzene-1,3-dicarbonitrile

Names & synonyms

SCHEMBL10826453OGINWKXTIKWMPL-UHFFFAOYSA-N2,4,5-Trifluoro-6-phenylthioisophthalonitrile

Database identifiers

PubChem CID
13656192

Properties

Computed structural properties

XLogP
3.7
Topological polar surface area
72.9 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
2
Heavy atoms
20
Formal charge
0
Complexity
434

Related reactions

2 records
New reaction record
HRID 65455 reaction equation
HRID 65455As productuspto-grants-1986_09
HRID 1204261 reaction equation
HRID 1204261As productTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

Compound notes

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