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

C14H13ClFNO2 — CID 102604440

IUPACethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ccc(Cl)cc1F
InChIInChI=1S/C14H13ClFNO2/c1-2-19-14(18)13-4-3-7-17(13)9-10-5-6-11(15)8-12(10)16/h3-8H,2,9H2,1H3
InChIKeyFDOBERAEOJPAFT-UHFFFAOYSA-N
MW281.71 g/mol
LogP3.51
Rot. Bonds4

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

ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-2-carboxylate (PubChem CID 102604440) has the molecular formula C14H13ClFNO2 and a molecular weight of 281.71 g/mol. Its IUPAC name is ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-2-carboxylate
PubChem CID102604440
Molecular FormulaC14H13ClFNO2
Molecular Weight281.71 g/mol
Exact Mass281.06
IUPAC Nameethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ccc(Cl)cc1F
InChIInChI=1S/C14H13ClFNO2/c1-2-19-14(18)13-4-3-7-17(13)9-10-5-6-11(15)8-12(10)16/h3-8H,2,9H2,1H3
InChIKeyFDOBERAEOJPAFT-UHFFFAOYSA-N
XLogP3.51
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.71
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105422091
ethyl 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105421948
ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate
CID 105422073
ethyl 1-[(2,6-dichlorophenyl)methyl]pyrrole-2-carboxylate
CID 105422030
ethyl 1-[(2-bromo-3-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105421975
ethyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrole-2-carboxylate
CID 102668753
ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537103
ethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 105422122
ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 105422076
ethyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537102
ethyl 1-(4-chlorophenyl)pyrrole-2-carboxylate
CID 170871926
ethyl 1-[(4-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109052

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-2-carboxylate (CID 102604440) is ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1Cc1ccc(Cl)cc1F.
What is the InChIKey of ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-2-carboxylate?
The InChIKey is FDOBERAEOJPAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO2/c1-2-19-14(18)13-4-3-7-17(13)9-10-5-6-11(15)8-12(10)16/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-2-carboxylate?
ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-2-carboxylate has a molecular weight of 281.71 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 102604440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).