methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzoate;hydrochloride

C21H25ClF3NO3 — CID 44522673

IUPACmethyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CCC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1.Cl
InChIInChI=1S/C21H24F3NO3.ClH/c1-14(6-7-15-8-10-16(11-9-15)20(27)28-2)25-13-19(26)17-4-3-5-18(12-17)21(22,23)24;/h3-5,8-12,14,19,25-26H,6-7,13H2,1-2H3;1H
InChIKeyYOKNTLUADBPRJB-UHFFFAOYSA-N
MW431.88 g/mol
LogP4.56
Rot. Bonds8

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

methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzoate;hydrochloride (PubChem CID 44522673) has the molecular formula C21H25ClF3NO3 and a molecular weight of 431.88 g/mol. Its IUPAC name is methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzoate;hydrochloride
PubChem CID44522673
Molecular FormulaC21H25ClF3NO3
Molecular Weight431.88 g/mol
Exact Mass431.15
IUPAC Namemethyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CCC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1.Cl
InChIInChI=1S/C21H24F3NO3.ClH/c1-14(6-7-15-8-10-16(11-9-15)20(27)28-2)25-13-19(26)17-4-3-5-18(12-17)21(22,23)24;/h3-5,8-12,14,19,25-26H,6-7,13H2,1-2H3;1H
InChIKeyYOKNTLUADBPRJB-UHFFFAOYSA-N
XLogP4.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzoate;hydrochloride (CID 44522673) is methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzoate;hydrochloride is COC(=O)c1ccc(CCC(C)NCC(O)c2cccc(C(F)(F)F)c2)cc1.Cl.
What is the InChIKey of methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzoate;hydrochloride?
The InChIKey is YOKNTLUADBPRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO3.ClH/c1-14(6-7-15-8-10-16(11-9-15)20(27)28-2)25-13-19(26)17-4-3-5-18(12-17)21(22,23)24;/h3-5,8-12,14,19,25-26H,6-7,13H2,1-2H3;1H.
What are the key properties of methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzoate;hydrochloride?
methyl 4-[3-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]butyl]benzoate;hydrochloride has a molecular weight of 431.88 g/mol, XLogP of 4.56, 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]butyl]benzoate;hydrochloride is sourced from PubChem (CID 44522673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).