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

C20H22F3NO3 — CID 14823030

IUPACmethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H22F3NO3/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)20(21,22)23/h3-9,11,13,18,24-25H,10,12H2,1-2H3
InChIKeyLXHIPSGJZSMYQG-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.75
Rot. Bonds7

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

methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate (PubChem CID 14823030) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate
PubChem CID14823030
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Namemethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H22F3NO3/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)20(21,22)23/h3-9,11,13,18,24-25H,10,12H2,1-2H3
InChIKeyLXHIPSGJZSMYQG-UHFFFAOYSA-N
XLogP3.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate?
The IUPAC name of methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate (CID 14823030) is methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate?
The canonical SMILES for methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate is COC(=O)c1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate?
The InChIKey is LXHIPSGJZSMYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3/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)20(21,22)23/h3-9,11,13,18,24-25H,10,12H2,1-2H3.
What are the key properties of methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate?
methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate has a molecular weight of 381.39 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate is sourced from PubChem (CID 14823030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).