ethyl 2,4,5-tribromo-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate

C14H11Br3FNO2 — CID 58985823

IUPACethyl 2,4,5-tribromo-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(Br)c(Br)n(Cc2ccc(F)cc2)c1Br
InChIInChI=1S/C14H11Br3FNO2/c1-2-21-14(20)10-11(15)13(17)19(12(10)16)7-8-3-5-9(18)6-4-8/h3-6H,2,7H2,1H3
InChIKeyHHJUGWWXIDKRKJ-UHFFFAOYSA-N
MW483.96 g/mol
LogP5.14
Rot. Bonds4

About ethyl 2,4,5-tribromo-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate

ethyl 2,4,5-tribromo-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate (PubChem CID 58985823) has the molecular formula C14H11Br3FNO2 and a molecular weight of 483.96 g/mol. Its IUPAC name is ethyl 2,4,5-tribromo-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4,5-tribromo-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate
PubChem CID58985823
Molecular FormulaC14H11Br3FNO2
Molecular Weight483.96 g/mol
Exact Mass480.83
IUPAC Nameethyl 2,4,5-tribromo-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(Br)c(Br)n(Cc2ccc(F)cc2)c1Br
InChIInChI=1S/C14H11Br3FNO2/c1-2-21-14(20)10-11(15)13(17)19(12(10)16)7-8-3-5-9(18)6-4-8/h3-6H,2,7H2,1H3
InChIKeyHHJUGWWXIDKRKJ-UHFFFAOYSA-N
XLogP5.14
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-amino-1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2-carboxylate
CID 24754832
ethyl 6-bromo-4-[(4-fluorophenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
CID 1448061
ethyl 4,5-dibromo-2-(bromomethyl)-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 4,5-dibromo-2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate;ethyl 2-[(4-methylphenyl)methylamino]acetate;ethyl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 159951049
ethyl 1-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxylate
CID 46835601
ethyl 6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 6487721
ethyl 1-[(4-fluorophenyl)methyl]tetrazole-5-carboxylate
CID 79318481
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
ethyl 5-(bromomethyl)-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylate
CID 15445508
ethyl 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872783
ethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate
CID 11637140
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,5-tribromo-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4,5-tribromo-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate (CID 58985823) is ethyl 2,4,5-tribromo-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4,5-tribromo-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4,5-tribromo-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate is CCOC(=O)c1c(Br)c(Br)n(Cc2ccc(F)cc2)c1Br.
What is the InChIKey of ethyl 2,4,5-tribromo-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate?
The InChIKey is HHJUGWWXIDKRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br3FNO2/c1-2-21-14(20)10-11(15)13(17)19(12(10)16)7-8-3-5-9(18)6-4-8/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2,4,5-tribromo-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate?
ethyl 2,4,5-tribromo-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate has a molecular weight of 483.96 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,5-tribromo-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 58985823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).