(S)-(-)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid

Details

• Internal ID: ffda370a-494a-4698-b340-ee19e807b7dd
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: (2S)-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): CO[C@@](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)/t9-/m0/s1
• InChI Key: JJYKJUXBWFATTE-VIFPVBQESA-N
• Popularity: 80 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

• (S)-(-)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid
• (S)-3,3,3-Trifluoro-2-methoxy-2-phenylpropanoic acid
• (-)-Mosher's Acid
• (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
• (-)-Mtpa
• (S)-3,3,3-Trifluoro-2-methoxy-2-phenyl-propionic acid
• (s)-mtpa
• 172HCJ1IQV
• UNII-172HCJ1IQV
• (S)-(-)-MTPA
• EINECS 241-292-1
• (-)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid
• (+)-MTPA' Mosher's acid
• SCHEMBL246914
• (-)-A-Methoxy-A-(trifluoromethyl)phenylacetic acid
• (S)-(-)-MOSHER ACID
• alpha-Methoxy-alpha-trifluoromethylphenylacetic acid, (-)-
• DTXSID80897011
• (-)-(S)-MTPA
• STR04436
• MFCD00064200
• AKOS005254536
• AKOS015888435
• Benzeneacetic acid, .alpha.-methoxy-.alpha.-(trifluoromethyl)-, (.alpha.S)-
• CS-W014166
• PS-6677
• SB34237
• M0832
• MOSHER'S REAGENT (S)-(-)-FORM [MI]
• T71917
• A811432
• (S)-(-)-methoxy(trifluoromethyl)phenyl-acetic acid
• J-010831
• Q27251856
• (-)-alpha-Methoxy-alpha-trifluoromethylphenylacetic acid
• Benzeneacetic acid, a-methoxy-a-(trifluoromethyl)-, (aS)-
• (2S)-(-)-2-Methoxy-2-phenyl-3,3,3-trifluoropropanoic acid
• (S)-(-)-alpha-Methoxy-alpha-trifluoromethyl-phenylacetic acid
• (S)-(-)-alpha-Methoxy-alpha-trifluoromethylphenylacetic acid
• (R)-(+)- alpha -Methoxy- alpha -trifluoromethylphenylacetic acid
• (S)-(-)- alpha -Methoxy- alpha -(trifluoromethyl)phenylacetic acid
• (S)-(-)-3,3,3-TRIFLUORO-2-PHENYL-2-METHOXYPROPANOIC ACID
• (S)-(-)-alpha-methoxy-alpha-(trifluoromethyl) phenylacetic acid
• (s)-(-)-alpha-methoxy-alpha-(trifluoromethyl)-phenylacetic acid
• (-)-.ALPHA.-METHOXY-.ALPHA.-(TRIFLUOROMETHYL)PHENYLACETIC ACID
• (S)-(-)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid, >=99%
• .ALPHA.-METHOXY-.ALPHA.-TRIFLUOROMETHYLPHENYLACETIC ACID, (-)-
• (S)-(-)-.BETA.,.BETA.,.BETA.-TRIFLUORO-.ALPHA.-METHOXYHYDRATROPIC ACID
• (S)-(-)-ALPHA-METHOXY-ALPHA-(TRIFLUOROMETHYL)PHENYLACETIC ACID [OPTICAL RESOLVING]
• (S)-(-)-alpha-Methoxy-alpha-trifluoromethylphenylacetic acid, for chiral derivatization, >=99.0%

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: 6992788
• LOTUS: LTS0040282
• wikiData: Q27251856