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

C21H25BrF3NO3 — CID 44522732

IUPACethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrobromide
SMILESBr.CCOC(=O)c1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H24F3NO3.BrH/c1-3-28-20(27)16-9-7-15(8-10-16)11-14(2)25-13-19(26)17-5-4-6-18(12-17)21(22,23)24;/h4-10,12,14,19,25-26H,3,11,13H2,1-2H3;1H
InChIKeyIMDHWWIILRMQDR-UHFFFAOYSA-N
MW476.33 g/mol
LogP4.71
Rot. Bonds8

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

ethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrobromide (PubChem CID 44522732) has the molecular formula C21H25BrF3NO3 and a molecular weight of 476.33 g/mol. Its IUPAC name is ethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrobromide.

Molecular Properties

Compound Nameethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrobromide
PubChem CID44522732
Molecular FormulaC21H25BrF3NO3
Molecular Weight476.33 g/mol
Exact Mass475.10
IUPAC Nameethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrobromide
SMILESBr.CCOC(=O)c1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H24F3NO3.BrH/c1-3-28-20(27)16-9-7-15(8-10-16)11-14(2)25-13-19(26)17-5-4-6-18(12-17)21(22,23)24;/h4-10,12,14,19,25-26H,3,11,13H2,1-2H3;1H
InChIKeyIMDHWWIILRMQDR-UHFFFAOYSA-N
XLogP4.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrobromide?
The IUPAC name of ethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrobromide (CID 44522732) is ethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrobromide.
What is the SMILES notation for ethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrobromide?
The canonical SMILES for ethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrobromide is Br.CCOC(=O)c1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of ethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrobromide?
The InChIKey is IMDHWWIILRMQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO3.BrH/c1-3-28-20(27)16-9-7-15(8-10-16)11-14(2)25-13-19(26)17-5-4-6-18(12-17)21(22,23)24;/h4-10,12,14,19,25-26H,3,11,13H2,1-2H3;1H.
What are the key properties of ethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrobromide?
ethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrobromide has a molecular weight of 476.33 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate;hydrobromide is sourced from PubChem (CID 44522732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).