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

C21H24F3NO3 — CID 20501351

IUPACmethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C21H24F3NO3/c1-13-9-15(7-8-18(13)20(27)28-3)10-14(2)25-12-19(26)16-5-4-6-17(11-16)21(22,23)24/h4-9,11,14,19,25-26H,10,12H2,1-3H3
InChIKeyZBTUIONYUOHXER-UHFFFAOYSA-N
MW395.42 g/mol
LogP4.05
Rot. Bonds7

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

methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-2-methylbenzoate (PubChem CID 20501351) has the molecular formula C21H24F3NO3 and a molecular weight of 395.42 g/mol. Its IUPAC name is methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-2-methylbenzoate
PubChem CID20501351
Molecular FormulaC21H24F3NO3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Namemethyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1C
InChIInChI=1S/C21H24F3NO3/c1-13-9-15(7-8-18(13)20(27)28-3)10-14(2)25-12-19(26)16-5-4-6-17(11-16)21(22,23)24/h4-9,11,14,19,25-26H,10,12H2,1-3H3
InChIKeyZBTUIONYUOHXER-UHFFFAOYSA-N
XLogP4.05
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.05
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]-2-methylbenzoate?
The IUPAC name of methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-2-methylbenzoate (CID 20501351) is methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-2-methylbenzoate is COC(=O)c1ccc(CC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1C.
What is the InChIKey of methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-2-methylbenzoate?
The InChIKey is ZBTUIONYUOHXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO3/c1-13-9-15(7-8-18(13)20(27)28-3)10-14(2)25-12-19(26)16-5-4-6-17(11-16)21(22,23)24/h4-9,11,14,19,25-26H,10,12H2,1-3H3.
What are the key properties of methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-2-methylbenzoate?
methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]-2-methylbenzoate has a molecular weight of 395.42 g/mol, XLogP of 4.05, 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]-2-methylbenzoate is sourced from PubChem (CID 20501351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).