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

C9H10F3NO2 — CID 71501379

IUPACethyl 5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)cc1C(F)(F)F
InChIInChI=1S/C9H10F3NO2/c1-3-15-8(14)7-6(9(10,11)12)4-5(2)13-7/h4,13H,3H2,1-2H3
InChIKeyZUOJINIOQBHYOQ-UHFFFAOYSA-N
MW221.18 g/mol
LogP2.52
Rot. Bonds2

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

ethyl 5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate (PubChem CID 71501379) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is ethyl 5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
PubChem CID71501379
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Nameethyl 5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)cc1C(F)(F)F
InChIInChI=1S/C9H10F3NO2/c1-3-15-8(14)7-6(9(10,11)12)4-5(2)13-7/h4,13H,3H2,1-2H3
InChIKeyZUOJINIOQBHYOQ-UHFFFAOYSA-N
XLogP2.52
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate (CID 71501379) is ethyl 5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)cc1C(F)(F)F.
What is the InChIKey of ethyl 5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The InChIKey is ZUOJINIOQBHYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2/c1-3-15-8(14)7-6(9(10,11)12)4-5(2)13-7/h4,13H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
ethyl 5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate has a molecular weight of 221.18 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 71501379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).