methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]propyl]benzoate;hydrobromide

C20H23BrF3NO4 — CID 44522726

IUPACmethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]propyl]benzoate;hydrobromide
SMILESBr.COC(=O)c1ccc(CC(C)NCC(O)c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C20H22F3NO4.BrH/c1-13(10-14-6-8-15(9-7-14)19(26)27-2)24-12-18(25)16-4-3-5-17(11-16)28-20(21,22)23;/h3-9,11,13,18,24-25H,10,12H2,1-2H3;1H
InChIKeyVNDLZWHTEJXLAM-UHFFFAOYSA-N
MW478.31 g/mol
LogP4.20
Rot. Bonds8

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

methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]propyl]benzoate;hydrobromide (PubChem CID 44522726) has the molecular formula C20H23BrF3NO4 and a molecular weight of 478.31 g/mol. Its IUPAC name is methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]propyl]benzoate;hydrobromide.

Molecular Properties

Compound Namemethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]propyl]benzoate;hydrobromide
PubChem CID44522726
Molecular FormulaC20H23BrF3NO4
Molecular Weight478.31 g/mol
Exact Mass477.08
IUPAC Namemethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]propyl]benzoate;hydrobromide
SMILESBr.COC(=O)c1ccc(CC(C)NCC(O)c2cccc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C20H22F3NO4.BrH/c1-13(10-14-6-8-15(9-7-14)19(26)27-2)24-12-18(25)16-4-3-5-17(11-16)28-20(21,22)23;/h3-9,11,13,18,24-25H,10,12H2,1-2H3;1H
InChIKeyVNDLZWHTEJXLAM-UHFFFAOYSA-N
XLogP4.20
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.31
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]propyl]benzoate;hydrobromide?
The IUPAC name of methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]propyl]benzoate;hydrobromide (CID 44522726) is methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]propyl]benzoate;hydrobromide.
What is the SMILES notation for methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]propyl]benzoate;hydrobromide?
The canonical SMILES for methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]propyl]benzoate;hydrobromide is Br.COC(=O)c1ccc(CC(C)NCC(O)c2cccc(OC(F)(F)F)c2)cc1.
What is the InChIKey of methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]propyl]benzoate;hydrobromide?
The InChIKey is VNDLZWHTEJXLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO4.BrH/c1-13(10-14-6-8-15(9-7-14)19(26)27-2)24-12-18(25)16-4-3-5-17(11-16)28-20(21,22)23;/h3-9,11,13,18,24-25H,10,12H2,1-2H3;1H.
What are the key properties of methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]propyl]benzoate;hydrobromide?
methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]propyl]benzoate;hydrobromide has a molecular weight of 478.31 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethoxy)phenyl]ethyl]amino]propyl]benzoate;hydrobromide is sourced from PubChem (CID 44522726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).