ethyl 2-[[3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl]amino]acetate

C20H22F3NO3 — CID 21019907

IUPACethyl 2-[[3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl]amino]acetate
SMILESCCOC(=O)CNCCC(Oc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C20H22F3NO3/c1-2-26-19(25)14-24-12-11-18(15-7-4-3-5-8-15)27-17-10-6-9-16(13-17)20(21,22)23/h3-10,13,18,24H,2,11-12,14H2,1H3
InChIKeyPPMKPEGMVZQCBX-UHFFFAOYSA-N
MW381.39 g/mol
LogP4.37
Rot. Bonds9

About ethyl 2-[[3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl]amino]acetate

ethyl 2-[[3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl]amino]acetate (PubChem CID 21019907) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is ethyl 2-[[3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl]amino]acetate
PubChem CID21019907
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Nameethyl 2-[[3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl]amino]acetate
SMILESCCOC(=O)CNCCC(Oc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C20H22F3NO3/c1-2-26-19(25)14-24-12-11-18(15-7-4-3-5-8-15)27-17-10-6-9-16(13-17)20(21,22)23/h3-10,13,18,24H,2,11-12,14H2,1H3
InChIKeyPPMKPEGMVZQCBX-UHFFFAOYSA-N
XLogP4.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl]amino]acetate (CID 21019907) is ethyl 2-[[3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl]amino]acetate is CCOC(=O)CNCCC(Oc1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of ethyl 2-[[3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl]amino]acetate?
The InChIKey is PPMKPEGMVZQCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3/c1-2-26-19(25)14-24-12-11-18(15-7-4-3-5-8-15)27-17-10-6-9-16(13-17)20(21,22)23/h3-10,13,18,24H,2,11-12,14H2,1H3.
What are the key properties of ethyl 2-[[3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl]amino]acetate?
ethyl 2-[[3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl]amino]acetate has a molecular weight of 381.39 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-phenyl-3-[3-(trifluoromethyl)phenoxy]propyl]amino]acetate is sourced from PubChem (CID 21019907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).