ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate

C9H9BrF3NO2 — CID 86711863

IUPACethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(F)(F)F)c(C)c1Br
InChIInChI=1S/C9H9BrF3NO2/c1-3-16-8(15)6-5(10)4(2)7(14-6)9(11,12)13/h14H,3H2,1-2H3
InChIKeyJUPDIZUDMHDQHO-UHFFFAOYSA-N
MW300.07 g/mol
LogP3.28
Rot. Bonds2

About ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate

ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate (PubChem CID 86711863) has the molecular formula C9H9BrF3NO2 and a molecular weight of 300.07 g/mol. Its IUPAC name is ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
PubChem CID86711863
Molecular FormulaC9H9BrF3NO2
Molecular Weight300.07 g/mol
Exact Mass298.98
IUPAC Nameethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(F)(F)F)c(C)c1Br
InChIInChI=1S/C9H9BrF3NO2/c1-3-16-8(15)6-5(10)4(2)7(14-6)9(11,12)13/h14H,3H2,1-2H3
InChIKeyJUPDIZUDMHDQHO-UHFFFAOYSA-N
XLogP3.28
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.07
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-bromo-5-(trifluoromethyl)-1H-imidazole-2-carboxylate
CID 164869396
ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 141269481
diethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate
CID 102360742
ethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
CID 95498234
ethyl 5-formyl-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 143804811
ethyl 3-bromo-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 83401817
ethyl 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
CID 57337936
4-ethoxycarbonyl-5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
CID 174568394
ethyl 6-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 91759070
ethyl 2-[[2-bromo-5-(trifluoromethyl)-1H-imidazole-4-carbonyl]amino]acetate
CID 154873749
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 5079460

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate (CID 86711863) is ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C(F)(F)F)c(C)c1Br.
What is the InChIKey of ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The InChIKey is JUPDIZUDMHDQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO2/c1-3-16-8(15)6-5(10)4(2)7(14-6)9(11,12)13/h14H,3H2,1-2H3.
What are the key properties of ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate has a molecular weight of 300.07 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 86711863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).