3,3,3-Trifluoro-2-methoxy-2-phenylpropanoic acid

Details

• Internal ID: b2b13769-b15d-4f15-9ee5-0d205cd7357c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: 3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
• SMILES (Canonical): COC(C1=CC=CC=C1)(C(=O)O)C(F)(F)F
• SMILES (Isomeric): COC(C1=CC=CC=C1)(C(=O)O)C(F)(F)F
• InChI: InChI=1S/C10H9F3O3/c1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)
• InChI Key: JJYKJUXBWFATTE-UHFFFAOYSA-N
• Popularity: 79 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₉F₃O₃
• Molecular Weight: 234.17 g/mol
• Exact Mass: 234.05037863 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.30

Synonyms

• 3,3,3-Trifluoro-2-methoxy-2-phenylpropanoic acid
• Mosher's acid
• MTPA
• 56135-03-6
• (+/-)-alpha-Methoxy-alpha-trifluoromethylphenylacetic acid
• (+/-)-Mosher's acid
• Mosher's reagent [MI]
• 3,3,3-Trifluoro-2-Methoxy-2-Phenyl-Propionic Acid
• alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid
• E015GCC0MA
• ALPHA-METHOXY-ALPHA-TRIFLUOROMETHYLPHENYLACETIC ACID
• (+/-)-alpha-methoxy-alpha-(trifluoromethyl)phenylacetic acid
• MFCD00066637
• Benzeneacetic acid, alpha-methoxy-alpha-(trifluoromethyl)-
• 2-methoxy-2-phenyl-3,3,3-trifluoropropionic acid
• UNII-E015GCC0MA
• SCHEMBL236357
• (+/-)-A-Methoxy-A-trifluoromethylphenylacetic acid
• DL-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid
• DTXSID90897007
• (+/-)-alpha-Methoxy-alpha-(trifluoromethyl)benzeneacetic acid
• alpha-Methoxy-alpha-trifluoromethylphenylacetic acid, (+/-)-
• NSC370475
• AKOS000279581
• AKOS017343600
• FS-1204
• NSC-370475
• SB38863
• FT-0604468
• FT-0605104
• FT-0605229
• FT-0707034
• 2-methoxy-2-phenyl-3-trifluoropropanoic acid
• 2-Methoxy-2-trifluoromethyl-2-phenylacetic acid
• 2-methoxy-2-phenyl-3,3,3-trifluoropropanoic acid
• 3,3,3-Trifluoro-2-methoxy-2-phenylpropanoicacid
• Q408407
• (+/-)- -Methoxy- -trifluoromethylphenylacetic acid
• (+/-)-1-methoxy-1-(trifluoromethyl)phenylacetic acid
• (-)-2-trifluoromethyl-2-methoxy-2-phenylacetic acid
• 3,3,3-Trifluoro-2-methoxy-2-phenylpropanoic acid #
• alpha-methoxy-alpha-trifluoromethyl phenyl acetic acid
• (r)-(+)-1-methoxy-1-(trifluoromethyl)phenylacetic acid
• F0001-0725
• alpha -Methoxy- alpha -(trifluoromethyl)phenylacetic acid
• alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid, 97%
• (+/-)- alpha -Methoxy- alpha -trifluoromethylphenylacetic acid
• (-)-.alpha.-Methoxy-.alpha.-trifluoromethylphenylacetic acid
• .ALPHA.-METHOXY-.ALPHA.-TRIFLUOROMETHYLPHENYLACETIC ACID
• (S)-(-)-.alpha.-Methoxy-.alpha.-(trifluoromethyl)phenylacetic acid
• (+/-)-.ALPHA.-METHOXY-.ALPHA.-(TRIFLUOROMETHYL)BENZENEACETIC ACID
• (+/-)-.ALPHA.-METHOXY-.ALPHA.-(TRIFLUOROMETHYL)PHENYLACETIC ACID
• .ALPHA.-METHOXY-.ALPHA.-TRIFLUOROMETHYLPHENYLACETIC ACID, (+/-)-
• BENZENEACETIC ACID, .ALPHA.-METHOXY-.ALPHA.-(TRIFLUOROMETHYL)-
• Benzeneacetic acid, .alpha.-methoxy-.alpha.-(trifluoromethyl)-, (S)-
• DL-.ALPHA.-METHOXY-.ALPHA.-(TRIFLUOROMETHYL)PHENYLACETIC ACID
• (+/-)-alpha-Methoxy-alpha-trifluoromethylphenylacetic acid, for GC derivatization, >=97.0% (T)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.82%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.16%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.53%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.55%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.26%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.90%	94.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.59%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.09%	95.50%

Plants that contains it

• Chrysanthemum zawadzkii subsp. zawadzkii

Cross-Links

• PubChem: 86531
• LOTUS: LTS0134022
• wikiData: Q408407