trifluoroacetic acid (CHEBI:45892)

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ChEBI Name	trifluoroacetic acid

ChEBI ID	CHEBI:45892

Definition	A monocarboxylic acid that is the trifluoro derivative of acetic acid.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:27111

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Formula

C2HF3O2

Net Charge

Average Mass

114.02335

Monoisotopic Mass

113.99286

InChI

InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)

InChIKey

DTQVDTLACAAQTR-UHFFFAOYSA-N

SMILES

OC(=O)C(F)(F)F

Roles Classification
Chemical Role(s):	NMR chemical shift reference compound Any compound that produces a peak used to reference an NMR spectrum during data pre-processing. Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

Biological Role(s):	human xenobiotic metabolite Any human metabolite produced by metabolism of a xenobiotic compound in humans.

Application(s):	reagent A substance used in a chemical reaction to detect, measure, examine, or produce other substances. NMR chemical shift reference compound Any compound that produces a peak used to reference an NMR spectrum during data pre-processing.

ChEBI Ontology
Outgoing	trifluoroacetic acid (CHEBI:45892) has functional parent acetic acid (CHEBI:15366) trifluoroacetic acid (CHEBI:45892) has role human xenobiotic metabolite (CHEBI:76967) trifluoroacetic acid (CHEBI:45892) has role NMR chemical shift reference compound (CHEBI:228364) trifluoroacetic acid (CHEBI:45892) has role reagent (CHEBI:33893) trifluoroacetic acid (CHEBI:45892) is a fluoroalkanoic acid (CHEBI:35551) trifluoroacetic acid (CHEBI:45892) is conjugate acid of trifluoroacetate (CHEBI:27110)

Incoming	N,O-bis(trimethylsilyl)trifluoroacetamide (CHEBI:85067) has functional parent trifluoroacetic acid (CHEBI:45892) trifluoroacetamide (CHEBI:145723) has functional parent trifluoroacetic acid (CHEBI:45892) trifluoroacetyl chloride (CHEBI:29138) has functional parent trifluoroacetic acid (CHEBI:45892) trifluoroacetate (CHEBI:27110) is conjugate base of trifluoroacetic acid (CHEBI:45892) trifluoroacetyl group (CHEBI:45888) is substituent group from trifluoroacetic acid (CHEBI:45892)

IUPAC Name

trifluoroacetic acid

Last Modified

09 January 2024