5-ethyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid

C8H8F3NO2 — CID 123338812

IUPAC5-ethyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
SMILESCCc1[nH]c(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C8H8F3NO2/c1-2-5-4(8(9,10)11)3-6(12-5)7(13)14/h3,12H,2H2,1H3,(H,13,14)
InChIKeyMREQJELKGSPBDX-UHFFFAOYSA-N
MW207.15 g/mol
LogP2.29
Rot. Bonds2

About 5-ethyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid

5-ethyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 123338812) has the molecular formula C8H8F3NO2 and a molecular weight of 207.15 g/mol. Its IUPAC name is 5-ethyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
PubChem CID123338812
Molecular FormulaC8H8F3NO2
Molecular Weight207.15 g/mol
Exact Mass207.05
IUPAC Name5-ethyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
SMILESCCc1[nH]c(C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C8H8F3NO2/c1-2-5-4(8(9,10)11)3-6(12-5)7(13)14/h3,12H,2H2,1H3,(H,13,14)
InChIKeyMREQJELKGSPBDX-UHFFFAOYSA-N
XLogP2.29
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-ethyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid (CID 123338812) is 5-ethyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-ethyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-ethyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid is CCc1[nH]c(C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 5-ethyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is MREQJELKGSPBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2/c1-2-5-4(8(9,10)11)3-6(12-5)7(13)14/h3,12H,2H2,1H3,(H,13,14).
What are the key properties of 5-ethyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid?
5-ethyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 207.15 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 123338812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).