ethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate

C15H13FN2O2 — CID 105422091

IUPACethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ccc(C#N)cc1F
InChIInChI=1S/C15H13FN2O2/c1-2-20-15(19)14-4-3-7-18(14)10-12-6-5-11(9-17)8-13(12)16/h3-8H,2,10H2,1H3
InChIKeyYGPAIWREZPXNSY-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.72
Rot. Bonds4

About ethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate

ethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate (PubChem CID 105422091) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is ethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate
PubChem CID105422091
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Nameethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ccc(C#N)cc1F
InChIInChI=1S/C15H13FN2O2/c1-2-20-15(19)14-4-3-7-18(14)10-12-6-5-11(9-17)8-13(12)16/h3-8H,2,10H2,1H3
InChIKeyYGPAIWREZPXNSY-UHFFFAOYSA-N
XLogP2.72
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrole-2-carboxylate
CID 102668753
ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 102604440
ethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421773
ethyl 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105421948
ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate
CID 105422073
4-[(2,4-dioxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile
CID 43120911
ethyl 1-[(2,6-dichlorophenyl)methyl]pyrrole-2-carboxylate
CID 105422030
methyl 1-[(4-cyano-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate
CID 17468293
ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 105422076
ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537103
ethyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537102
ethyl 1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
CID 105422066

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate (CID 105422091) is ethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1Cc1ccc(C#N)cc1F.
What is the InChIKey of ethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate?
The InChIKey is YGPAIWREZPXNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2/c1-2-20-15(19)14-4-3-7-18(14)10-12-6-5-11(9-17)8-13(12)16/h3-8H,2,10H2,1H3.
What are the key properties of ethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate?
ethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate has a molecular weight of 272.28 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 105422091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).