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

C20H21ClF3NO3 — CID 20501357

IUPACmethyl 3-chloro-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)c(Cl)c1
InChIInChI=1S/C20H21ClF3NO3/c1-12(8-13-6-7-15(10-17(13)21)19(27)28-2)25-11-18(26)14-4-3-5-16(9-14)20(22,23)24/h3-7,9-10,12,18,25-26H,8,11H2,1-2H3
InChIKeyMXCSBIZVKBOAQU-UHFFFAOYSA-N
MW415.84 g/mol
LogP4.40
Rot. Bonds7

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

methyl 3-chloro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate (PubChem CID 20501357) has the molecular formula C20H21ClF3NO3 and a molecular weight of 415.84 g/mol. Its IUPAC name is methyl 3-chloro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate
PubChem CID20501357
Molecular FormulaC20H21ClF3NO3
Molecular Weight415.84 g/mol
Exact Mass415.12
IUPAC Namemethyl 3-chloro-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)c(Cl)c1
InChIInChI=1S/C20H21ClF3NO3/c1-12(8-13-6-7-15(10-17(13)21)19(27)28-2)25-11-18(26)14-4-3-5-16(9-14)20(22,23)24/h3-7,9-10,12,18,25-26H,8,11H2,1-2H3
InChIKeyMXCSBIZVKBOAQU-UHFFFAOYSA-N
XLogP4.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate (CID 20501357) is methyl 3-chloro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate?
The canonical SMILES for methyl 3-chloro-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)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate?
The InChIKey is MXCSBIZVKBOAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3NO3/c1-12(8-13-6-7-15(10-17(13)21)19(27)28-2)25-11-18(26)14-4-3-5-16(9-14)20(22,23)24/h3-7,9-10,12,18,25-26H,8,11H2,1-2H3.
What are the key properties of methyl 3-chloro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate?
methyl 3-chloro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate has a molecular weight of 415.84 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]benzoate is sourced from PubChem (CID 20501357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).