ethyl 1-(4-fluorophenyl)pyrrole-3-carboxylate

C13H12FNO2 — CID 90957910

IUPACethyl 1-(4-fluorophenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(F)cc2)c1
InChIInChI=1S/C13H12FNO2/c1-2-17-13(16)10-7-8-15(9-10)12-5-3-11(14)4-6-12/h3-9H,2H2,1H3
InChIKeyKJIGTOSWXXKBEH-UHFFFAOYSA-N
MW233.24 g/mol
LogP2.79
Rot. Bonds3

About ethyl 1-(4-fluorophenyl)pyrrole-3-carboxylate

ethyl 1-(4-fluorophenyl)pyrrole-3-carboxylate (PubChem CID 90957910) has the molecular formula C13H12FNO2 and a molecular weight of 233.24 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)pyrrole-3-carboxylate
PubChem CID90957910
Molecular FormulaC13H12FNO2
Molecular Weight233.24 g/mol
Exact Mass233.09
IUPAC Nameethyl 1-(4-fluorophenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(F)cc2)c1
InChIInChI=1S/C13H12FNO2/c1-2-17-13(16)10-7-8-15(9-10)12-5-3-11(14)4-6-12/h3-9H,2H2,1H3
InChIKeyKJIGTOSWXXKBEH-UHFFFAOYSA-N
XLogP2.79
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 71598928
ethyl 4-pyrrol-1-ylbenzoate
CID 2736468
ethyl 1-methylpyrrole-3-carboxylate;hydrochloride
CID 141408299
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 2171479
ethyl 3-(4-fluorophenyl)-4-methyl-1,2-dihydrotriazole-5-carboxylate
CID 137483527
ethyl 1-(4-ethoxycarbonylphenyl)-6-oxopyridine-3-carboxylate
CID 11278480
ethyl 1-(3,5-difluorophenyl)-4-(4-fluorophenyl)pyrazole-3-carboxylate
CID 175491386
ethyl 5-fluoro-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 53429376
ethyl 1-[1-(4-fluorophenyl)-4-[(5-nitrothiophene-2-carbonyl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrole-3-carboxylate
CID 170621836
ethyl 4-(4-fluorophenyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylate
CID 157037645

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)pyrrole-3-carboxylate (CID 90957910) is ethyl 1-(4-fluorophenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)pyrrole-3-carboxylate is CCOC(=O)c1ccn(-c2ccc(F)cc2)c1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)pyrrole-3-carboxylate?
The InChIKey is KJIGTOSWXXKBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2/c1-2-17-13(16)10-7-8-15(9-10)12-5-3-11(14)4-6-12/h3-9H,2H2,1H3.
What are the key properties of ethyl 1-(4-fluorophenyl)pyrrole-3-carboxylate?
ethyl 1-(4-fluorophenyl)pyrrole-3-carboxylate has a molecular weight of 233.24 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 90957910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).