diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate

C17H16F3NO4 — CID 122228258

IUPACdiethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c[nH]c(C(=O)OCC)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO4/c1-3-24-15(22)12-9-21-14(16(23)25-4-2)13(12)10-5-7-11(8-6-10)17(18,19)20/h5-9,21H,3-4H2,1-2H3
InChIKeyMRHCRNIHZLENDH-UHFFFAOYSA-N
MW355.31 g/mol
LogP4.05
Rot. Bonds5

About diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate

diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate (PubChem CID 122228258) has the molecular formula C17H16F3NO4 and a molecular weight of 355.31 g/mol. Its IUPAC name is diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate
PubChem CID122228258
Molecular FormulaC17H16F3NO4
Molecular Weight355.31 g/mol
Exact Mass355.10
IUPAC Namediethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c[nH]c(C(=O)OCC)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO4/c1-3-24-15(22)12-9-21-14(16(23)25-4-2)13(12)10-5-7-11(8-6-10)17(18,19)20/h5-9,21H,3-4H2,1-2H3
InChIKeyMRHCRNIHZLENDH-UHFFFAOYSA-N
XLogP4.05
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 175986809
diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate
CID 134695151
ethyl 3-phenyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 11346607
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
ethyl 4-(3-cyanophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 175986795
ethyl 4-(3-methylsulfinylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
CID 175986756
ethyl 3,4-bis(4-fluorophenyl)-1H-pyrrole-2-carboxylate
CID 14498216
ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate
CID 57435117
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
ethyl 4-(trifluoromethoxy)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134628857
ethyl 4-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrole-2-carboxylate
CID 59988458

Frequently Asked Questions

What is the IUPAC name of diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate (CID 122228258) is diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c[nH]c(C(=O)OCC)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is MRHCRNIHZLENDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4/c1-3-24-15(22)12-9-21-14(16(23)25-4-2)13(12)10-5-7-11(8-6-10)17(18,19)20/h5-9,21H,3-4H2,1-2H3.
What are the key properties of diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate?
diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 355.31 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 122228258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).