methyl 2-[4-[1-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propan-2-yl]phenoxy]acetate

C21H24F3NO4 — CID 70555770

IUPACmethyl 2-[4-[1-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propan-2-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(C)CNCC(O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H24F3NO4/c1-14(15-6-8-18(9-7-15)29-13-20(27)28-2)11-25-12-19(26)16-4-3-5-17(10-16)21(22,23)24/h3-10,14,19,25-26H,11-13H2,1-2H3
InChIKeyMSKWBALHWDBOTK-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.68
Rot. Bonds9

About methyl 2-[4-[1-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propan-2-yl]phenoxy]acetate

methyl 2-[4-[1-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propan-2-yl]phenoxy]acetate (PubChem CID 70555770) has the molecular formula C21H24F3NO4 and a molecular weight of 411.42 g/mol. Its IUPAC name is methyl 2-[4-[1-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propan-2-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[1-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propan-2-yl]phenoxy]acetate
PubChem CID70555770
Molecular FormulaC21H24F3NO4
Molecular Weight411.42 g/mol
Exact Mass411.17
IUPAC Namemethyl 2-[4-[1-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propan-2-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(C)CNCC(O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H24F3NO4/c1-14(15-6-8-18(9-7-15)29-13-20(27)28-2)11-25-12-19(26)16-4-3-5-17(10-16)21(22,23)24/h3-10,14,19,25-26H,11-13H2,1-2H3
InChIKeyMSKWBALHWDBOTK-UHFFFAOYSA-N
XLogP3.68
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-phenylmethoxyphenyl)propylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 70555468
(2R)-2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethoxy]phenyl]propanoic acid
CID 67790270
methyl 2-[4-(1-hydroxyethyl)phenoxy]acetate
CID 43503745
methyl 2-[4-[1-[[2-(2-chloro-1,3-thiazol-4-yl)-2-hydroxyethyl]amino]propan-2-yl]phenoxy]acetate
CID 67936228
methyl 2-[4-[1-[[2-hydroxy-2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]amino]propan-2-yl]phenoxy]acetate
CID 67935943
2-(1-methoxypropan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60897467
1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(1-methoxypropan-2-yl)urea
CID 111108807
methyl 2-[4-(1-acetamidopropan-2-yl)phenoxy]acetate
CID 14579440
2-[2-(4-fluorophenyl)propylamino]-1-(3-methoxyphenyl)ethanol
CID 111382295
2-(propan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60903667
2-(2-butoxyethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 61171276
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-propoxyacetamide
CID 111108654

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propan-2-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[1-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propan-2-yl]phenoxy]acetate (CID 70555770) is methyl 2-[4-[1-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propan-2-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[1-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propan-2-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[1-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propan-2-yl]phenoxy]acetate is COC(=O)COc1ccc(C(C)CNCC(O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 2-[4-[1-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propan-2-yl]phenoxy]acetate?
The InChIKey is MSKWBALHWDBOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO4/c1-14(15-6-8-18(9-7-15)29-13-20(27)28-2)11-25-12-19(26)16-4-3-5-17(10-16)21(22,23)24/h3-10,14,19,25-26H,11-13H2,1-2H3.
What are the key properties of methyl 2-[4-[1-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propan-2-yl]phenoxy]acetate?
methyl 2-[4-[1-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propan-2-yl]phenoxy]acetate has a molecular weight of 411.42 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propan-2-yl]phenoxy]acetate is sourced from PubChem (CID 70555770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).