ethyl 2-[methyl-[3-[1-[3-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-yl]propyl]amino]acetate

C23H26F3NO3 — CID 68629942

IUPACethyl 2-[methyl-[3-[1-[3-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-yl]propyl]amino]acetate
SMILESCCOC(=O)CN(C)CCCC1(c2cccc(C(F)(F)F)c2)OCc2ccccc21
InChIInChI=1S/C23H26F3NO3/c1-3-29-21(28)15-27(2)13-7-12-22(20-11-5-4-8-17(20)16-30-22)18-9-6-10-19(14-18)23(24,25)26/h4-6,8-11,14H,3,7,12-13,15-16H2,1-2H3
InChIKeyIGHCOSGVUIJOFT-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.75
Rot. Bonds8

About ethyl 2-[methyl-[3-[1-[3-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-yl]propyl]amino]acetate

ethyl 2-[methyl-[3-[1-[3-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-yl]propyl]amino]acetate (PubChem CID 68629942) has the molecular formula C23H26F3NO3 and a molecular weight of 421.46 g/mol. Its IUPAC name is ethyl 2-[methyl-[3-[1-[3-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-yl]propyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[methyl-[3-[1-[3-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-yl]propyl]amino]acetate
PubChem CID68629942
Molecular FormulaC23H26F3NO3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Nameethyl 2-[methyl-[3-[1-[3-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-yl]propyl]amino]acetate
SMILESCCOC(=O)CN(C)CCCC1(c2cccc(C(F)(F)F)c2)OCc2ccccc21
InChIInChI=1S/C23H26F3NO3/c1-3-29-21(28)15-27(2)13-7-12-22(20-11-5-4-8-17(20)16-30-22)18-9-6-10-19(14-18)23(24,25)26/h4-6,8-11,14H,3,7,12-13,15-16H2,1-2H3
InChIKeyIGHCOSGVUIJOFT-UHFFFAOYSA-N
XLogP4.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-[3-[1-[3-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-yl]propyl]amino]acetate?
The IUPAC name of ethyl 2-[methyl-[3-[1-[3-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-yl]propyl]amino]acetate (CID 68629942) is ethyl 2-[methyl-[3-[1-[3-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-yl]propyl]amino]acetate.
What is the SMILES notation for ethyl 2-[methyl-[3-[1-[3-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-yl]propyl]amino]acetate?
The canonical SMILES for ethyl 2-[methyl-[3-[1-[3-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-yl]propyl]amino]acetate is CCOC(=O)CN(C)CCCC1(c2cccc(C(F)(F)F)c2)OCc2ccccc21.
What is the InChIKey of ethyl 2-[methyl-[3-[1-[3-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-yl]propyl]amino]acetate?
The InChIKey is IGHCOSGVUIJOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO3/c1-3-29-21(28)15-27(2)13-7-12-22(20-11-5-4-8-17(20)16-30-22)18-9-6-10-19(14-18)23(24,25)26/h4-6,8-11,14H,3,7,12-13,15-16H2,1-2H3.
What are the key properties of ethyl 2-[methyl-[3-[1-[3-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-yl]propyl]amino]acetate?
ethyl 2-[methyl-[3-[1-[3-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-yl]propyl]amino]acetate has a molecular weight of 421.46 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-[3-[1-[3-(trifluoromethyl)phenyl]-3H-2-benzofuran-1-yl]propyl]amino]acetate is sourced from PubChem (CID 68629942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).