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2-Fluoro-4-(isothiazol-4-ylmethoxy)benzonitrile

HCID 22010230
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
N#Cc1ccc(OCc2cnsc2)cc1F
InChIKey
FMHGQCGWUGLGPM-UHFFFAOYSA-N
Molecular formula
C11H7FN2OS
Average molar mass
234.25 g/mol

Names & identifiers

Preferred name
2-Fluoro-4-(isothiazol-4-ylmethoxy)benzonitrile
IUPAC
2-fluoro-4-(1,2-thiazol-4-ylmethoxy)benzonitrile

Names & synonyms

SCHEMBL7909031FMHGQCGWUGLGPM-UHFFFAOYSA-N2-fluoro-4-(isothiazol-4-ylmethoxy)benzonitrile

Database identifiers

PubChem CID
22010230

Properties

Computed structural properties

XLogP
2.3
Topological polar surface area
74.2 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
3
Heavy atoms
16
Formal charge
0
Complexity
280

Related reactions

3 records
New reaction record
HRID 322916 reaction equation
HRID 322916As reactantuspto-grants-2001_04
HRID 322993 reaction equation
HRID 322993As productuspto-grants-2001_04
HRID 1125736 reaction equation
HRID 1125736As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

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