diethyl 1-amino-3-(trifluoromethyl)pyrrole-2,4-dicarboxylate

C11H13F3N2O4 — CID 101341285

IUPACdiethyl 1-amino-3-(trifluoromethyl)pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1cn(N)c(C(=O)OCC)c1C(F)(F)F
InChIInChI=1S/C11H13F3N2O4/c1-3-19-9(17)6-5-16(15)8(10(18)20-4-2)7(6)11(12,13)14/h5H,3-4,15H2,1-2H3
InChIKeyDYSLBBMYDYOBOM-UHFFFAOYSA-N
MW294.23 g/mol
LogP1.57
Rot. Bonds4

About diethyl 1-amino-3-(trifluoromethyl)pyrrole-2,4-dicarboxylate

diethyl 1-amino-3-(trifluoromethyl)pyrrole-2,4-dicarboxylate (PubChem CID 101341285) has the molecular formula C11H13F3N2O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is diethyl 1-amino-3-(trifluoromethyl)pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-amino-3-(trifluoromethyl)pyrrole-2,4-dicarboxylate
PubChem CID101341285
Molecular FormulaC11H13F3N2O4
Molecular Weight294.23 g/mol
Exact Mass294.08
IUPAC Namediethyl 1-amino-3-(trifluoromethyl)pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1cn(N)c(C(=O)OCC)c1C(F)(F)F
InChIInChI=1S/C11H13F3N2O4/c1-3-19-9(17)6-5-16(15)8(10(18)20-4-2)7(6)11(12,13)14/h5H,3-4,15H2,1-2H3
InChIKeyDYSLBBMYDYOBOM-UHFFFAOYSA-N
XLogP1.57
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate
CID 134639084
ethyl 4-iodo-2,3-bis(trifluoromethyl)benzoate
CID 134638565
ethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate
CID 171029836
ethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate
CID 134642269
ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate
CID 134643325
ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate
CID 118704262
ethyl 4-chloro-3-fluoro-2-(trifluoromethyl)benzoate
CID 171030025
ethyl 5-bromo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 134108717
ethyl 3-methoxy-2,4-bis(trifluoromethyl)benzoate
CID 134640689
ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate
CID 134614820
ethyl 3-cyano-5-methoxy-2-(trifluoromethyl)benzoate
CID 134642165
ethyl 1-prop-2-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 14370787

Frequently Asked Questions

What is the IUPAC name of diethyl 1-amino-3-(trifluoromethyl)pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 1-amino-3-(trifluoromethyl)pyrrole-2,4-dicarboxylate (CID 101341285) is diethyl 1-amino-3-(trifluoromethyl)pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 1-amino-3-(trifluoromethyl)pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 1-amino-3-(trifluoromethyl)pyrrole-2,4-dicarboxylate is CCOC(=O)c1cn(N)c(C(=O)OCC)c1C(F)(F)F.
What is the InChIKey of diethyl 1-amino-3-(trifluoromethyl)pyrrole-2,4-dicarboxylate?
The InChIKey is DYSLBBMYDYOBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4/c1-3-19-9(17)6-5-16(15)8(10(18)20-4-2)7(6)11(12,13)14/h5H,3-4,15H2,1-2H3.
What are the key properties of diethyl 1-amino-3-(trifluoromethyl)pyrrole-2,4-dicarboxylate?
diethyl 1-amino-3-(trifluoromethyl)pyrrole-2,4-dicarboxylate has a molecular weight of 294.23 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-amino-3-(trifluoromethyl)pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 101341285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).