ethyl 2-[[3-[4-(trifluoromethoxy)phenyl]-2H-triazol-1-yl]oxy]propanoate

C14H16F3N3O4 — CID 23048449

IUPACethyl 2-[[3-[4-(trifluoromethoxy)phenyl]-2H-triazol-1-yl]oxy]propanoate
SMILESCCOC(=O)C(C)ON1C=CN(c2ccc(OC(F)(F)F)cc2)N1
InChIInChI=1S/C14H16F3N3O4/c1-3-22-13(21)10(2)24-20-9-8-19(18-20)11-4-6-12(7-5-11)23-14(15,16)17/h4-10,18H,3H2,1-2H3
InChIKeyXHDWPGWSBOJEQS-UHFFFAOYSA-N
MW347.29 g/mol
LogP2.48
Rot. Bonds6

About ethyl 2-[[3-[4-(trifluoromethoxy)phenyl]-2H-triazol-1-yl]oxy]propanoate

ethyl 2-[[3-[4-(trifluoromethoxy)phenyl]-2H-triazol-1-yl]oxy]propanoate (PubChem CID 23048449) has the molecular formula C14H16F3N3O4 and a molecular weight of 347.29 g/mol. Its IUPAC name is ethyl 2-[[3-[4-(trifluoromethoxy)phenyl]-2H-triazol-1-yl]oxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[[3-[4-(trifluoromethoxy)phenyl]-2H-triazol-1-yl]oxy]propanoate
PubChem CID23048449
Molecular FormulaC14H16F3N3O4
Molecular Weight347.29 g/mol
Exact Mass347.11
IUPAC Nameethyl 2-[[3-[4-(trifluoromethoxy)phenyl]-2H-triazol-1-yl]oxy]propanoate
SMILESCCOC(=O)C(C)ON1C=CN(c2ccc(OC(F)(F)F)cc2)N1
InChIInChI=1S/C14H16F3N3O4/c1-3-22-13(21)10(2)24-20-9-8-19(18-20)11-4-6-12(7-5-11)23-14(15,16)17/h4-10,18H,3H2,1-2H3
InChIKeyXHDWPGWSBOJEQS-UHFFFAOYSA-N
XLogP2.48
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[3-(2,4-dichlorophenyl)-2H-triazol-1-yl]oxy]propanoate
CID 23048453
1-hydroxy-3-[4-(trifluoromethoxy)phenyl]-2H-triazole
CID 23048508
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
ethyl 2-fluoro-2-[4-(trifluoromethoxy)phenoxy]acetate
CID 113497366
ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate
CID 138972233
ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 62393974
ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171242242
ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 26985150
diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate
CID 3716840
ethyl 3-methyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]butanoate
CID 2809519
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
ethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate
CID 62365998

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[4-(trifluoromethoxy)phenyl]-2H-triazol-1-yl]oxy]propanoate?
The IUPAC name of ethyl 2-[[3-[4-(trifluoromethoxy)phenyl]-2H-triazol-1-yl]oxy]propanoate (CID 23048449) is ethyl 2-[[3-[4-(trifluoromethoxy)phenyl]-2H-triazol-1-yl]oxy]propanoate.
What is the SMILES notation for ethyl 2-[[3-[4-(trifluoromethoxy)phenyl]-2H-triazol-1-yl]oxy]propanoate?
The canonical SMILES for ethyl 2-[[3-[4-(trifluoromethoxy)phenyl]-2H-triazol-1-yl]oxy]propanoate is CCOC(=O)C(C)ON1C=CN(c2ccc(OC(F)(F)F)cc2)N1.
What is the InChIKey of ethyl 2-[[3-[4-(trifluoromethoxy)phenyl]-2H-triazol-1-yl]oxy]propanoate?
The InChIKey is XHDWPGWSBOJEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O4/c1-3-22-13(21)10(2)24-20-9-8-19(18-20)11-4-6-12(7-5-11)23-14(15,16)17/h4-10,18H,3H2,1-2H3.
What are the key properties of ethyl 2-[[3-[4-(trifluoromethoxy)phenyl]-2H-triazol-1-yl]oxy]propanoate?
ethyl 2-[[3-[4-(trifluoromethoxy)phenyl]-2H-triazol-1-yl]oxy]propanoate has a molecular weight of 347.29 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[4-(trifluoromethoxy)phenyl]-2H-triazol-1-yl]oxy]propanoate is sourced from PubChem (CID 23048449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).