ethyl 3,5-difluoro-1H-pyrrole-2-carboxylate

C7H7F2NO2 — CID 141419828

IUPACethyl 3,5-difluoro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(F)cc1F
InChIInChI=1S/C7H7F2NO2/c1-2-12-7(11)6-4(8)3-5(9)10-6/h3,10H,2H2,1H3
InChIKeyOFNMASUUCYQOCA-UHFFFAOYSA-N
MW175.13 g/mol
LogP1.47
Rot. Bonds2

About ethyl 3,5-difluoro-1H-pyrrole-2-carboxylate

ethyl 3,5-difluoro-1H-pyrrole-2-carboxylate (PubChem CID 141419828) has the molecular formula C7H7F2NO2 and a molecular weight of 175.13 g/mol. Its IUPAC name is ethyl 3,5-difluoro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-difluoro-1H-pyrrole-2-carboxylate
PubChem CID141419828
Molecular FormulaC7H7F2NO2
Molecular Weight175.13 g/mol
Exact Mass175.04
IUPAC Nameethyl 3,5-difluoro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(F)cc1F
InChIInChI=1S/C7H7F2NO2/c1-2-12-7(11)6-4(8)3-5(9)10-6/h3,10H,2H2,1H3
InChIKeyOFNMASUUCYQOCA-UHFFFAOYSA-N
XLogP1.47
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.13
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-fluoro-6-oxo-1H-pyridine-2-carboxylate
CID 46311365
ethyl 3,4-difluoro-1H-pyrrole-2-carboxylate
CID 164851464
ethyl 5,7-difluoro-3-formyl-1H-indole-2-carboxylate
CID 4587029
ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 141269481
ethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate
CID 1113514
ethyl 5-(2-fluorophenyl)-3-phenyl-1H-pyrrole-2-carboxylate
CID 141297667
ethyl 6-bromo-4-fluoro-3-formyl-1H-indole-2-carboxylate
CID 3366220
ethyl 4-(difluoromethyl)-6-fluoro-2-oxo-1H-pyridine-3-carboxylate
CID 133106060
ethyl 5-(3,4-difluorophenyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate
CID 159678878
ethyl 4-fluoro-3-hydroxy-1H-indole-2-carboxylate
CID 54706936
diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate
CID 4271345
ethyl 5-fluoro-2-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 135741598

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-difluoro-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-difluoro-1H-pyrrole-2-carboxylate (CID 141419828) is ethyl 3,5-difluoro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-difluoro-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-difluoro-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(F)cc1F.
What is the InChIKey of ethyl 3,5-difluoro-1H-pyrrole-2-carboxylate?
The InChIKey is OFNMASUUCYQOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NO2/c1-2-12-7(11)6-4(8)3-5(9)10-6/h3,10H,2H2,1H3.
What are the key properties of ethyl 3,5-difluoro-1H-pyrrole-2-carboxylate?
ethyl 3,5-difluoro-1H-pyrrole-2-carboxylate has a molecular weight of 175.13 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-difluoro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 141419828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).