ethyl 5-formyl-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate

C10H10F3NO3 — CID 143804811

IUPACethyl 5-formyl-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C=O)c(C)c1C(F)(F)F
InChIInChI=1S/C10H10F3NO3/c1-3-17-9(16)8-7(10(11,12)13)5(2)6(4-15)14-8/h4,14H,3H2,1-2H3
InChIKeySEXONIAQCRIRID-UHFFFAOYSA-N
MW249.19 g/mol
LogP2.33
Rot. Bonds3

About ethyl 5-formyl-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate

ethyl 5-formyl-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate (PubChem CID 143804811) has the molecular formula C10H10F3NO3 and a molecular weight of 249.19 g/mol. Its IUPAC name is ethyl 5-formyl-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-formyl-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
PubChem CID143804811
Molecular FormulaC10H10F3NO3
Molecular Weight249.19 g/mol
Exact Mass249.06
IUPAC Nameethyl 5-formyl-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C=O)c(C)c1C(F)(F)F
InChIInChI=1S/C10H10F3NO3/c1-3-17-9(16)8-7(10(11,12)13)5(2)6(4-15)14-8/h4,14H,3H2,1-2H3
InChIKeySEXONIAQCRIRID-UHFFFAOYSA-N
XLogP2.33
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3-ethoxy-3-oxopropyl)-5-formyl-4-methyl-1H-pyrrole-2-carboxylate
CID 11346538
4-ethoxycarbonyl-5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
CID 174568394
ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 86711863
4-O-tert-butyl 2-O-ethyl 5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate
CID 143507052
ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 141269481
diethyl 5-formyl-3-propan-2-yl-1H-pyrrole-2,4-dicarboxylate
CID 91392607
ethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate
CID 67053486
ethane;ethyl 5-ethyl-4-[2-(methylamino)-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 143515167
2-O-benzyl 4-O-tert-butyl 5-formyl-3-(trifluoromethyl)-1H-pyrrole-2,4-dicarboxylate
CID 143506999
ethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate
CID 1113514
ethyl 3,5-difluoro-1H-pyrrole-2-carboxylate
CID 141419828
diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 5079460

Frequently Asked Questions

What is the IUPAC name of ethyl 5-formyl-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-formyl-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate (CID 143804811) is ethyl 5-formyl-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-formyl-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-formyl-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C=O)c(C)c1C(F)(F)F.
What is the InChIKey of ethyl 5-formyl-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The InChIKey is SEXONIAQCRIRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO3/c1-3-17-9(16)8-7(10(11,12)13)5(2)6(4-15)14-8/h4,14H,3H2,1-2H3.
What are the key properties of ethyl 5-formyl-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
ethyl 5-formyl-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate has a molecular weight of 249.19 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-formyl-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 143804811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).