ethyl 3-(3-fluorophenyl)-1H-pyrrole-2-carboxylate

C13H12FNO2 — CID 79324807

IUPACethyl 3-(3-fluorophenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1-c1cccc(F)c1
InChIInChI=1S/C13H12FNO2/c1-2-17-13(16)12-11(6-7-15-12)9-4-3-5-10(14)8-9/h3-8,15H,2H2,1H3
InChIKeyCFNXYEHERQVENT-UHFFFAOYSA-N
MW233.24 g/mol
LogP3.00
Rot. Bonds3

About ethyl 3-(3-fluorophenyl)-1H-pyrrole-2-carboxylate

ethyl 3-(3-fluorophenyl)-1H-pyrrole-2-carboxylate (PubChem CID 79324807) has the molecular formula C13H12FNO2 and a molecular weight of 233.24 g/mol. Its IUPAC name is ethyl 3-(3-fluorophenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-fluorophenyl)-1H-pyrrole-2-carboxylate
PubChem CID79324807
Molecular FormulaC13H12FNO2
Molecular Weight233.24 g/mol
Exact Mass233.09
IUPAC Nameethyl 3-(3-fluorophenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1-c1cccc(F)c1
InChIInChI=1S/C13H12FNO2/c1-2-17-13(16)12-11(6-7-15-12)9-4-3-5-10(14)8-9/h3-8,15H,2H2,1H3
InChIKeyCFNXYEHERQVENT-UHFFFAOYSA-N
XLogP3.00
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 3-phenyl-1H-pyrrole-2-carboxylate
CID 11790592
ethyl 3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylate
CID 79324734
diethyl 3-(3-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
CID 164523379
ethyl 6-(3-fluorophenyl)-2-methylpyridine-3-carboxylate
CID 69039398
ethyl 2-bromo-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 131867352
ethyl 2-bromo-3-(3-fluorophenyl)pyrrole-1-carboxylate
CID 66584724
ethyl 5-(3-fluorophenyl)-1,2-oxazole-4-carboxylate
CID 22831692
ethyl 5-(2-fluorophenyl)-3-phenyl-1H-pyrrole-2-carboxylate
CID 141297667
ethyl 2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 133062647
ethyl 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-5-phenyl-1H-pyrrole-2-carboxylate
CID 164666178
ethyl 3,4-bis(4-fluorophenyl)-1H-pyrrole-2-carboxylate
CID 14498216
ethyl 4-phenyl-2-sulfanylidene-1H-pyridine-3-carboxylate
CID 135563860

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluorophenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(3-fluorophenyl)-1H-pyrrole-2-carboxylate (CID 79324807) is ethyl 3-(3-fluorophenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(3-fluorophenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(3-fluorophenyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1-c1cccc(F)c1.
What is the InChIKey of ethyl 3-(3-fluorophenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is CFNXYEHERQVENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2/c1-2-17-13(16)12-11(6-7-15-12)9-4-3-5-10(14)8-9/h3-8,15H,2H2,1H3.
What are the key properties of ethyl 3-(3-fluorophenyl)-1H-pyrrole-2-carboxylate?
ethyl 3-(3-fluorophenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 233.24 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluorophenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79324807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).