[2-fluoro-5-(trifluoromethoxy)phenyl]boronic acid (CED0204737)

Record Information
Version1.0
Creation Date2026-08-24 01:46:10 UTC
Update Date2026-08-24 01:46:10 UTC
SynCED IDCED0204737
Secondary Accession Numbers
  • CHEM242152
Identification
Common Name[2-fluoro-5-(trifluoromethoxy)phenyl]boronic acid
ClassSmall Molecule
Description
[2-fluoro-5-(trifluoromethoxy)phenyl]boronic acid belongs to the phenol ethers, a class of benzenoids within the organic compounds. This compound has the chemical formula C7H5BF4O3 and an average molecular weight of 223.92 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC7H5BF4O3
Average Molecular Mass223.920 g/mol
Monoisotopic Mass224.027 g/mol
CAS Registry Number881402-22-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C7H5BF4O3/c9-6-2-1-4(15-7(10,11)12)3-5(6)8(13)14/h1-3,13-14H
InChI KeyNGTLLTDDJHXHQE-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
712.0 Log mg/kg [400:1300]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureC-C chemokine receptor type 6O54689Mus musculusPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.283 Low confidence
Statistical Significance
2.30e-04
Supporting Reference Compounds
1
E-value
1.79053
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.349
Statistical Significance
0.0624
Supporting Reference Compounds
451
E-value
485.623
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.315
Statistical Significance
0.2715
Supporting Reference Compounds
1498
E-value
2113.45
Bifunctional epoxide hydrolase 2 structureClick to view 3D structureBifunctional epoxide hydrolase 2P34914Mus musculusPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.291 Low confidence
Statistical Significance
0.0083
Supporting Reference Compounds
29
E-value
64.8484
Bifunctional epoxide hydrolase 2 structureClick to view 3D structureBifunctional epoxide hydrolase 2P34913HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.291 Low confidence
Statistical Significance
0.0309
Supporting Reference Compounds
93
E-value
240.943
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.396
Statistical Significance
0.0141
Supporting Reference Compounds
56
E-value
109.534
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.349
Statistical Significance
0.1558
Supporting Reference Compounds
793
E-value
1213.28
Free fatty acid receptor 4 structureClick to view 3D structureFree fatty acid receptor 4Q5NUL3HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.396
Statistical Significance
0.012
Supporting Reference Compounds
63
E-value
93.8083
Click to view 3D structureFree fatty acid receptor 4Q7TMA4Mus musculusPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.396
Statistical Significance
0.0012
Supporting Reference Compounds
12
E-value
9.18621
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.27 Low confidence
Statistical Significance
0.0612
Supporting Reference Compounds
192
E-value
476.515
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.286 Low confidence
Statistical Significance
0.1223
Supporting Reference Compounds
506
E-value
952.252
Sodium channel protein type 10 subunit alpha structureClick to view 3D structureSodium channel protein type 10 subunit alphaQ9Y5Y9HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.292 Low confidence
Statistical Significance
0.0122
Supporting Reference Compounds
38
E-value
94.9761
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.286 Low confidence
Statistical Significance
0.2256
Supporting Reference Compounds
1103
E-value
1756.28
Click to view 3D structurePeroxisome proliferator-activated receptor alphaP23204Mus musculusPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.268 Low confidence
Statistical Significance
0.01
Supporting Reference Compounds
38
E-value
77.7714
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.266 Low confidence
Statistical Significance
0.3425
Supporting Reference Compounds
1130
E-value
2666.26
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.265 Low confidence
Statistical Significance
0.0531
Supporting Reference Compounds
127
E-value
413.691
RAF proto-oncogene serine/threonine-protein kinase structureClick to view 3D structureRAF proto-oncogene serine/threonine-protein kinaseP04049HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.291 Low confidence
Statistical Significance
0.1176
Supporting Reference Compounds
263
E-value
915.507
Serine protease inhibitor A3N structureClick to view 3D structureSerine protease inhibitor A3NQ91WP6Mus musculusPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.254 Low confidence
Statistical Significance
0.0032
Supporting Reference Compounds
1
E-value
25.301
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.265 Low confidence
Statistical Significance
0.463
Supporting Reference Compounds
1245
E-value
3604.5
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.263 Low confidence
Statistical Significance
0.0706
Supporting Reference Compounds
106
E-value
549.304
Beta-lactamase structureClick to view 3D structureBeta-lactamaseP00811Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.314
Statistical Significance
0.001
Supporting Reference Compounds
35
E-value
8.17417
Subtilisin BL structureClick to view 3D structureSubtilisin BLP29599Bacillus lentusPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.306
Statistical Significance
4.00e-05
Supporting Reference Compounds
2
E-value
0.311397
Click to view 3D structurePlasminogen activator inhibitor 1P20961Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.25 Low confidence
Statistical Significance
0.0061
Supporting Reference Compounds
1
E-value
47.488
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.314
Statistical Significance
0.0513
Supporting Reference Compounds
102
E-value
399.678
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.248
Applicability Domain
0.304
Statistical Significance
0.5773
Supporting Reference Compounds
1538
E-value
4494.0
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available