ethyl 2-(3,5-dimethyl-1H-pyrrol-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate

C11H14F3NO3 — CID 101383755

IUPACethyl 2-(3,5-dimethyl-1H-pyrrol-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1[nH]c(C)cc1C)C(F)(F)F
InChIInChI=1S/C11H14F3NO3/c1-4-18-9(16)10(17,11(12,13)14)8-6(2)5-7(3)15-8/h5,15,17H,4H2,1-3H3
InChIKeyOYLIALCHOACKTI-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.94
Rot. Bonds3

About ethyl 2-(3,5-dimethyl-1H-pyrrol-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate

ethyl 2-(3,5-dimethyl-1H-pyrrol-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 101383755) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is ethyl 2-(3,5-dimethyl-1H-pyrrol-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-(3,5-dimethyl-1H-pyrrol-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID101383755
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Nameethyl 2-(3,5-dimethyl-1H-pyrrol-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1[nH]c(C)cc1C)C(F)(F)F
InChIInChI=1S/C11H14F3NO3/c1-4-18-9(16)10(17,11(12,13)14)8-6(2)5-7(3)15-8/h5,15,17H,4H2,1-3H3
InChIKeyOYLIALCHOACKTI-UHFFFAOYSA-N
XLogP1.94
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dimethyl-1H-pyrrol-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-(3,5-dimethyl-1H-pyrrol-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate (CID 101383755) is ethyl 2-(3,5-dimethyl-1H-pyrrol-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-(3,5-dimethyl-1H-pyrrol-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-(3,5-dimethyl-1H-pyrrol-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)C(O)(c1[nH]c(C)cc1C)C(F)(F)F.
What is the InChIKey of ethyl 2-(3,5-dimethyl-1H-pyrrol-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is OYLIALCHOACKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3/c1-4-18-9(16)10(17,11(12,13)14)8-6(2)5-7(3)15-8/h5,15,17H,4H2,1-3H3.
What are the key properties of ethyl 2-(3,5-dimethyl-1H-pyrrol-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-(3,5-dimethyl-1H-pyrrol-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 265.23 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dimethyl-1H-pyrrol-2-yl)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 101383755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).