1-Propene, 2-bromo-3,3,3-trifluoro- (CED0150436)

Record Information
Version1.0
Creation Date2016-05-19 03:20:40 UTC
Update Date2026-08-22 12:25:38 UTC
Accession NumberCHEM010326
Identification
Common Name1-Propene, 2-bromo-3,3,3-trifluoro-
ClassSmall Molecule
Description
1-Propene, 2-bromo-3,3,3-trifluoro- is an organic compound with the chemical formula C3H2BrF3 and an average molecular weight of 174.95 g/mol. 1-Propene, 2-bromo-3,3,3-trifluoro- belongs to the vinyl bromides, a subclass of vinyl halides within the organic compounds. This substance has been identified in or released from 19 recorded sources. Within aquatic systems and sediments, it is found in groundwater, surface water, seawater, and freshwater. It is also present in drinking water and water supply sources, including tap water, bottled water, desalinated water, and drinking water. In the sector of wastewater, sanitation, and biosolids, the compound appears in industrial wastewater, wastewater treatment effluent, mine wastewater, and unspecified wastewater. Additional sources include appliances, HVAC, and refrigerants, specifically water heaters and water coolers. It is also detected in marine, shipping, and aquaculture environments, such as bilge water and ballast water, as well as in agriculture and land management via irrigation water, among two other sectors. Recorded routes of exposure for this compound include inhalation, oral, and touch.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC3H2BrF3
Average Molecular Mass174.948 g/mol
Monoisotopic Mass173.929 g/mol
CAS Registry Number1514-82-5
IUPAC Name2-bromo-3,3,3-trifluoroprop-1-ene
Traditional Name2-bromo-3,3,3-trifluoroprop-1-ene
SMILESFC(F)(F)C(Br)=C
InChI IdentifierInChI=1S/C3H2BrF3/c1-2(4)3(5,6)7/h1H2
InChI KeyQKBKGNDTLQFSEU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as vinyl bromides. These are vinyl halides in which a bromine atom is bonded to an sp2-hybridised carbon atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassVinyl halides
Sub ClassVinyl bromides
Direct ParentVinyl bromides
Alternative Parents
Substituents
  • Bromoalkene
  • Haloalkene
  • Vinyl bromide
  • Hydrocarbon derivative
  • Organofluoride
  • Organobromide
  • Alkyl halide
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Properties
PropertyValueSource
Water Solubility1.24 g/LALOGPS
logP2.17ALOGPS
logP2.26ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity24.12 m³·mol⁻¹ChemAxon
Polarizability8.85 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-f3ecff89d5fec3a420f0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-c821b5201ad7dc972cf1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f6t-8900000000-14a2fe0b899cb31ddcd8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-1f0fbcbfc406fb2a2dd0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-516dd765e1dc0d34ee78Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9300000000-f0a5d090e6e76077eb3dNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
269.0Log mg/kg[150:480]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)7780.72
Click to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)63.0579
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)2331.51
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)2082.78
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)6203.49
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)1012.74
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)72.7112
Click to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)83.6879
Click to view 3D structureEsteraseA3QR02Chilo suppressalisPredicted (SEA)50.2127
Click to view 3D structureAcetylpolyamine amidohydrolaseQ48935Mycoplana ramosaPredicted (SEA)72.2441
Click to view 3D structureLiver carboxylesterase B-1Q63010Rattus norvegicusPredicted (SEA)130.008
Click to view 3D structureInward rectifier potassium channel 2P35561Mus musculusPredicted (SEA)2798.68
Click to view 3D structurePhosphoglycerate kinaseP00560Saccharomyces cerevisiae S288cPredicted (SEA)25.6124
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)7555.11
Click to view 3D structureDual specificity protein phosphatase 10Q9ESS0Mus musculusPredicted (SEA)746.808
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)7771.45
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)7775.97
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)7742.81
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)7766.24
Protein disulfide-isomerase A6 structureClick to view 3D structureProtein disulfide-isomerase A6Q15084HumansPredicted (SEA)2711.88
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)7779.16
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)7780.02
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)7753.39
Dual specificity protein phosphatase CDC14B structureClick to view 3D structureDual specificity protein phosphatase CDC14BO60729HumansPredicted (SEA)2132.91
Mitogen-activated protein kinase 3 structureClick to view 3D structureMitogen-activated protein kinase 3P27361HumansPredicted (SEA)7776.28
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID272696
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References