methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate

C20H22F3NO3 — CID 20501352

IUPACmethyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate
SMILESCOC(=O)c1ccc(CCCNCC(O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H22F3NO3/c1-27-19(26)15-9-7-14(8-10-15)4-3-11-24-13-18(25)16-5-2-6-17(12-16)20(21,22)23/h2,5-10,12,18,24-25H,3-4,11,13H2,1H3
InChIKeyYWGUZSYCDWALQP-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.75
Rot. Bonds8

About methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate

methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate (PubChem CID 20501352) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate
PubChem CID20501352
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Namemethyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate
SMILESCOC(=O)c1ccc(CCCNCC(O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H22F3NO3/c1-27-19(26)15-9-7-14(8-10-15)4-3-11-24-13-18(25)16-5-2-6-17(12-16)20(21,22)23/h2,5-10,12,18,24-25H,3-4,11,13H2,1H3
InChIKeyYWGUZSYCDWALQP-UHFFFAOYSA-N
XLogP3.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate with MolForge

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Related Compounds

Benfluorex
CID 2318
Benfluorex hydrochloride
CID 198015
(R)-4''-(2-(2-hydroxy-2-phenylethylamino)ethyl)-3-isobutylbiphenyl-4-carboxylic acid
CID 10002049
4-(2-{[(1S,2R)-2-Hydroxy-1-methyl-2-phenylethyl]amino}ethyl)-3-isobutyl-4-biphenylcarboxylic acid
CID 11224220
Benfluorex, (S)-
CID 6604374
Brl 26830A
CID 6438331
2-[({2-Hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}amino)methyl]benzoic acid
CID 23647919
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
CID 24895789
N-[2-(4-Carbomethoxy-3-methylphenyl)-1-methylethyl]-2-hydroxy-2-(3-trifluoromethylphenyl)ethanamine
CID 20501351
N-[2-(4-Carbomethoxy-2-methoxyphenyl)-1-methylethyl]-2-hydroxy-2-(3-trifluoromethylphenyl)ethanamine
CID 20501356
N-(2-(2-Chloro-4-carbomethoxyphenyl)-1-methylethyl)-2-hydroxy-2-(3-trifluoromethylphenyl)ethanamine
CID 20501357
Methyl 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoate;hydrobromide
CID 44522717

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate?
The IUPAC name of methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate (CID 20501352) is methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate.
What is the SMILES notation for methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate?
The canonical SMILES for methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate is COC(=O)c1ccc(CCCNCC(O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate?
The InChIKey is YWGUZSYCDWALQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3/c1-27-19(26)15-9-7-14(8-10-15)4-3-11-24-13-18(25)16-5-2-6-17(12-16)20(21,22)23/h2,5-10,12,18,24-25H,3-4,11,13H2,1H3.
What are the key properties of methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate?
methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate has a molecular weight of 381.39 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate is sourced from PubChem (CID 20501352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).