ethyl 1-[(2-bromo-3-fluorophenyl)methyl]pyrrole-2-carboxylate

C14H13BrFNO2 — CID 105421975

IUPACethyl 1-[(2-bromo-3-fluorophenyl)methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1cccc(F)c1Br
InChIInChI=1S/C14H13BrFNO2/c1-2-19-14(18)12-7-4-8-17(12)9-10-5-3-6-11(16)13(10)15/h3-8H,2,9H2,1H3
InChIKeyIJLCQWOWVNWOTJ-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.61
Rot. Bonds4

About ethyl 1-[(2-bromo-3-fluorophenyl)methyl]pyrrole-2-carboxylate

ethyl 1-[(2-bromo-3-fluorophenyl)methyl]pyrrole-2-carboxylate (PubChem CID 105421975) has the molecular formula C14H13BrFNO2 and a molecular weight of 326.17 g/mol. Its IUPAC name is ethyl 1-[(2-bromo-3-fluorophenyl)methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-bromo-3-fluorophenyl)methyl]pyrrole-2-carboxylate
PubChem CID105421975
Molecular FormulaC14H13BrFNO2
Molecular Weight326.17 g/mol
Exact Mass325.01
IUPAC Nameethyl 1-[(2-bromo-3-fluorophenyl)methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1cccc(F)c1Br
InChIInChI=1S/C14H13BrFNO2/c1-2-19-14(18)12-7-4-8-17(12)9-10-5-3-6-11(16)13(10)15/h3-8H,2,9H2,1H3
InChIKeyIJLCQWOWVNWOTJ-UHFFFAOYSA-N
XLogP3.61
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105421948
ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 102604440
ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate
CID 105422073
ethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105422091
ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537103
ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 105422076
ethyl 1-[(2,6-dichlorophenyl)methyl]pyrrole-2-carboxylate
CID 105422030
ethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 105422122
ethyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537102
ethyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carboxylate
CID 105421889
ethyl 1-[(5-methylfuran-2-yl)methyl]pyrrole-2-carboxylate
CID 105421966
ethyl 1-(furan-3-ylmethyl)pyrrole-2-carboxylate
CID 105422133

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-bromo-3-fluorophenyl)methyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[(2-bromo-3-fluorophenyl)methyl]pyrrole-2-carboxylate (CID 105421975) is ethyl 1-[(2-bromo-3-fluorophenyl)methyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2-bromo-3-fluorophenyl)methyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[(2-bromo-3-fluorophenyl)methyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1Cc1cccc(F)c1Br.
What is the InChIKey of ethyl 1-[(2-bromo-3-fluorophenyl)methyl]pyrrole-2-carboxylate?
The InChIKey is IJLCQWOWVNWOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2/c1-2-19-14(18)12-7-4-8-17(12)9-10-5-3-6-11(16)13(10)15/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 1-[(2-bromo-3-fluorophenyl)methyl]pyrrole-2-carboxylate?
ethyl 1-[(2-bromo-3-fluorophenyl)methyl]pyrrole-2-carboxylate has a molecular weight of 326.17 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-bromo-3-fluorophenyl)methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 105421975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).