6-(Trifluoromethyl)isobenzofuran-1(3H)-one

HCID 11074441

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: O=C1OCc2ccc(C(F)(F)F)cc21
InChIKey: GKNSPAIMGVILDM-UHFFFAOYSA-N
Molecular formula: C9H5F3O2
Average molar mass: 202.13 g/mol
Monoisotopic mass: 202.02416388

Names & identifiers

Preferred name: 6-(Trifluoromethyl)isobenzofuran-1(3H)-one
IUPAC: 6-(trifluoromethyl)-3H-2-benzofuran-1-one

Names & synonyms

6-(TRIFLUOROMETHYL)ISOBENZOFURAN-1(3H)-ONE481075-47-26-(Trifluoromethyl)phthalide6-(trifluoromethyl)-1,3-dihydro-2-benzofuran-1-one6-(TRIFLUOROMETHYL)-3H-2-BENZOFURAN-1-ONESCHEMBL477737AKOS0266699946-trifluoromethyl-3H-isobenzofuran-1-oneDB-296384

Database identifiers

PubChem CID: 11074441
Nikkaji: J1.800.062H

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 249

Related reactions

8 records

New reaction record

HRID 452993As productuspto-grants-2013_07

HRID 604039As productuspto-grants-2011_03

HRID 604040As reactantuspto-grants-2011_03

HRID 935540As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1548376As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1896947As reactantuspto-grants-2013_08

HRID 2175626As reactantuspto-grants-2015_06

HRID 2317007As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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