4-[2-methyl-3-(methylamino)-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid

C22H24F3NO6 — CID 146657936

IUPAC4-[2-methyl-3-(methylamino)-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCNC(C(=O)OCc1ccccc1)C(C)(C)c1ccc(C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23NO4.C2HF3O2/c1-20(2,16-11-9-15(10-12-16)18(22)23)17(21-3)19(24)25-13-14-7-5-4-6-8-14;3-2(4,5)1(6)7/h4-12,17,21H,13H2,1-3H3,(H,22,23);(H,6,7)
InChIKeyXCOKKDPMZLYEHX-UHFFFAOYSA-N
MW455.43 g/mol
LogP3.63
Rot. Bonds7

About 4-[2-methyl-3-(methylamino)-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid

4-[2-methyl-3-(methylamino)-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146657936) has the molecular formula C22H24F3NO6 and a molecular weight of 455.43 g/mol. Its IUPAC name is 4-[2-methyl-3-(methylamino)-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-methyl-3-(methylamino)-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146657936
Molecular FormulaC22H24F3NO6
Molecular Weight455.43 g/mol
Exact Mass455.16
IUPAC Name4-[2-methyl-3-(methylamino)-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCNC(C(=O)OCc1ccccc1)C(C)(C)c1ccc(C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23NO4.C2HF3O2/c1-20(2,16-11-9-15(10-12-16)18(22)23)17(21-3)19(24)25-13-14-7-5-4-6-8-14;3-2(4,5)1(6)7/h4-12,17,21H,13H2,1-3H3,(H,22,23);(H,6,7)
InChIKeyXCOKKDPMZLYEHX-UHFFFAOYSA-N
XLogP3.63
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2-methyl-3-(methylamino)-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Benfluorex
CID 2318
Benfluorex hydrochloride
CID 198015
Benfluorex, (S)-
CID 6604374
Brl 26830A
CID 6438331
N-[2-(4-Carbomethoxy-3-methylphenyl)-1-methylethyl]-2-hydroxy-2-(3-trifluoromethylphenyl)ethanamine
CID 20501351
N-(3-(4-Carbomethoxyphenyl)propyl)-2-hydroxy-2-(3-trifluoromethylphenyl)ethanamine
CID 20501352
3-Methoxy-2-methylamino-1-phenyl-3-p-tolyl-propan-1-one
CID 9550055
Methyl 4-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]oxymethyl]benzoate
CID 16284294
Methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzoate;hydrochloride
CID 44522673
methyl 4-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrochloride
CID 44522695
Ethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrobromide
CID 44522732
N-(2-(4-Carbomethoxyphenyl)-1-methylethyl)-2-hydroxy-2-(3-trifluoromethylphenyl) ethanamine
CID 14823030

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-(methylamino)-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-methyl-3-(methylamino)-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146657936) is 4-[2-methyl-3-(methylamino)-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-methyl-3-(methylamino)-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-methyl-3-(methylamino)-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid is CNC(C(=O)OCc1ccccc1)C(C)(C)c1ccc(C(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-methyl-3-(methylamino)-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XCOKKDPMZLYEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4.C2HF3O2/c1-20(2,16-11-9-15(10-12-16)18(22)23)17(21-3)19(24)25-13-14-7-5-4-6-8-14;3-2(4,5)1(6)7/h4-12,17,21H,13H2,1-3H3,(H,22,23);(H,6,7).
What are the key properties of 4-[2-methyl-3-(methylamino)-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid?
4-[2-methyl-3-(methylamino)-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 455.43 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-(methylamino)-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146657936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).