5-(trifluoromethyl)-2H-pyrrole-3-carboxylic acid

C6H4F3NO2 — CID 159394197

IUPAC5-(trifluoromethyl)-2H-pyrrole-3-carboxylic acid
SMILESO=C(O)C1=CC(C(F)(F)F)=NC1
InChIInChI=1S/C6H4F3NO2/c7-6(8,9)4-1-3(2-10-4)5(11)12/h1H,2H2,(H,11,12)
InChIKeyLMMTWHQRUTWUIB-UHFFFAOYSA-N
MW179.10 g/mol
LogP1.01
Rot. Bonds1

About 5-(trifluoromethyl)-2H-pyrrole-3-carboxylic acid

5-(trifluoromethyl)-2H-pyrrole-3-carboxylic acid (PubChem CID 159394197) has the molecular formula C6H4F3NO2 and a molecular weight of 179.10 g/mol. Its IUPAC name is 5-(trifluoromethyl)-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethyl)-2H-pyrrole-3-carboxylic acid
PubChem CID159394197
Molecular FormulaC6H4F3NO2
Molecular Weight179.10 g/mol
Exact Mass179.02
IUPAC Name5-(trifluoromethyl)-2H-pyrrole-3-carboxylic acid
SMILESO=C(O)C1=CC(C(F)(F)F)=NC1
InChIInChI=1S/C6H4F3NO2/c7-6(8,9)4-1-3(2-10-4)5(11)12/h1H,2H2,(H,11,12)
InChIKeyLMMTWHQRUTWUIB-UHFFFAOYSA-N
XLogP1.01
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.10
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-(trifluoromethyl)-2H-pyrrole-3-carboxylic acid (CID 159394197) is 5-(trifluoromethyl)-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethyl)-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(trifluoromethyl)-2H-pyrrole-3-carboxylic acid is O=C(O)C1=CC(C(F)(F)F)=NC1.
What is the InChIKey of 5-(trifluoromethyl)-2H-pyrrole-3-carboxylic acid?
The InChIKey is LMMTWHQRUTWUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO2/c7-6(8,9)4-1-3(2-10-4)5(11)12/h1H,2H2,(H,11,12).
What are the key properties of 5-(trifluoromethyl)-2H-pyrrole-3-carboxylic acid?
5-(trifluoromethyl)-2H-pyrrole-3-carboxylic acid has a molecular weight of 179.10 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 159394197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).