ethyl 2-(3-hydroxyphenyl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]acetate

C16H18F3N3O3 — CID 119140010

IUPACethyl 2-(3-hydroxyphenyl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]acetate
SMILESCCOC(=O)C(NCc1nccn1CC(F)(F)F)c1cccc(O)c1
InChIInChI=1S/C16H18F3N3O3/c1-2-25-15(24)14(11-4-3-5-12(23)8-11)21-9-13-20-6-7-22(13)10-16(17,18)19/h3-8,14,21,23H,2,9-10H2,1H3
InChIKeyQHMGLGTUACVKRO-UHFFFAOYSA-N
MW357.33 g/mol
LogP2.55
Rot. Bonds7

About ethyl 2-(3-hydroxyphenyl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]acetate

ethyl 2-(3-hydroxyphenyl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]acetate (PubChem CID 119140010) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is ethyl 2-(3-hydroxyphenyl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-(3-hydroxyphenyl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]acetate
PubChem CID119140010
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Nameethyl 2-(3-hydroxyphenyl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]acetate
SMILESCCOC(=O)C(NCc1nccn1CC(F)(F)F)c1cccc(O)c1
InChIInChI=1S/C16H18F3N3O3/c1-2-25-15(24)14(11-4-3-5-12(23)8-11)21-9-13-20-6-7-22(13)10-16(17,18)19/h3-8,14,21,23H,2,9-10H2,1H3
InChIKeyQHMGLGTUACVKRO-UHFFFAOYSA-N
XLogP2.55
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-hydroxyphenyl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]acetate?
The IUPAC name of ethyl 2-(3-hydroxyphenyl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]acetate (CID 119140010) is ethyl 2-(3-hydroxyphenyl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]acetate.
What is the SMILES notation for ethyl 2-(3-hydroxyphenyl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]acetate?
The canonical SMILES for ethyl 2-(3-hydroxyphenyl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]acetate is CCOC(=O)C(NCc1nccn1CC(F)(F)F)c1cccc(O)c1.
What is the InChIKey of ethyl 2-(3-hydroxyphenyl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]acetate?
The InChIKey is QHMGLGTUACVKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c1-2-25-15(24)14(11-4-3-5-12(23)8-11)21-9-13-20-6-7-22(13)10-16(17,18)19/h3-8,14,21,23H,2,9-10H2,1H3.
What are the key properties of ethyl 2-(3-hydroxyphenyl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]acetate?
ethyl 2-(3-hydroxyphenyl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]acetate has a molecular weight of 357.33 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-hydroxyphenyl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylamino]acetate is sourced from PubChem (CID 119140010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).