ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate

C17H16F3NO3 — CID 57435119

IUPACethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(C(=O)Cc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C17H16F3NO3/c1-3-24-16(23)15-10(2)13(9-21-15)14(22)8-11-5-4-6-12(7-11)17(18,19)20/h4-7,9,21H,3,8H2,1-2H3
InChIKeyFJYCRCIAZVSTGH-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.94
Rot. Bonds5

About ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate

ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate (PubChem CID 57435119) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate
PubChem CID57435119
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Nameethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(C(=O)Cc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C17H16F3NO3/c1-3-24-16(23)15-10(2)13(9-21-15)14(22)8-11-5-4-6-12(7-11)17(18,19)20/h4-7,9,21H,3,8H2,1-2H3
InChIKeyFJYCRCIAZVSTGH-UHFFFAOYSA-N
XLogP3.94
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate
CID 57435117
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
1-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 63411308
1-(2-iodophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966369
1-(2-fluoro-4-methylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966373
1-(5-bromo-2-methylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966371
diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate
CID 122228258
1-(5-chloro-2-methylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966354
1-(1,3-dimethylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 102802687
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
ethyl 4-[[2-[2-[3-(trifluoromethyl)phenyl]acetyl]oxyacetyl]amino]benzoate
CID 7767527
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 3965186

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate (CID 57435119) is ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(C(=O)Cc2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate?
The InChIKey is FJYCRCIAZVSTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3/c1-3-24-16(23)15-10(2)13(9-21-15)14(22)8-11-5-4-6-12(7-11)17(18,19)20/h4-7,9,21H,3,8H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate?
ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate has a molecular weight of 339.31 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 57435119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).